[ CAS No. 587-02-0 ] {[proInfo.proName]}

Name: 587-02-0|3-Ethylaniline|98%
Brand: Ambeed
SKU: A624675
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Quality Control of [ 587-02-0 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 587-02-0 ]

CAS No. :	587-02-0	MDL No. :	MFCD00007818
Formula :	C₈H₁₁N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMKPQMFZCBTTAT-UHFFFAOYSA-N
M.W :	121.18	Pubchem ID :	11475
Synonyms :

Calculated chemistry of [ 587-02-0 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.62
TPSA :	26.02 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.576 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	0.688 mg/ml ; 0.00568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.2 mg/ml ; 0.00165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Safety of [ 587-02-0 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P273-P301+P310+P330-P304+P340+P311-P391-P403+P233-P405-P501	UN#:	3082
Hazard Statements:	H301-H331-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 587-02-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 587-02-0 ]
Downstream synthetic route of [ 587-02-0 ]

[ 587-02-0 ] Synthesis Path-Upstream 1~7

1
[ 586-39-0 ]
[ 7369-50-8 ]
[ 587-02-0 ]

Yield	Reaction Conditions	Operation in experiment
75%	With hydrogen In ethanol at 20℃; for 3 h;	General procedure: In a typical reaction, 0.015 g of catalyst and 2 mmol of the reactant were taken in 10 mL of ethanol under hydrogen atmosphere. The reaction was monitored by thin-layer chromatography (TLC). After complete disappearance of the starting material, the catalyst was separated by simple filtration and the solvent was removed under reduced pressure to obtain the pure product.

Reference： [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 4, p. 663 - 669
[2] Journal of Molecular Catalysis A: Chemical, 2012, vol. 365, p. 115 - 119
[3] ChemCatChem, 2015, vol. 7, # 4, p. 635 - 642
[4] Angewandte Chemie - International Edition, 2015, vol. 54, # 9, p. 2661 - 2664[5] Angew. Chem., 2015, vol. 127, # 9, p. 2699 - 2702,3
[6] Chemical Communications, 2017, vol. 53, # 23, p. 3377 - 3380
[7] Journal of the American Chemical Society, 2018, vol. 140, # 11, p. 3940 - 3951
[8] Journal of Catalysis, 2018, vol. 364, p. 297 - 307

2
[ 586-39-0 ]
[ 7369-50-8 ]
[ 15411-43-5 ]
[ 587-02-0 ]

Reference： [1] Journal of the American Chemical Society, 2008, vol. 130, # 27, p. 8748 - 8753
[2] Journal of the American Chemical Society, 2008, vol. 130, # 27, p. 8748 - 8753
[3] Advanced Synthesis and Catalysis, 2011, vol. 353, # 8, p. 1260 - 1264
[4] Journal of Molecular Catalysis A: Chemical, 2014, vol. 393, p. 257 - 262
[5] Journal of Molecular Catalysis A: Chemical, 2014, vol. 393, p. 257 - 262
[6] Journal of Molecular Catalysis A: Chemical, 2014, vol. 393, p. 257 - 262
[7] Journal of Molecular Catalysis A: Chemical, 2014, vol. 393, p. 257 - 262
[8] Journal of Molecular Catalysis A: Chemical, 2014, vol. 393, p. 257 - 262
[9] Catalysis Communications, 2015, vol. 61, p. 11 - 15
[10] Green Chemistry, 2016, vol. 18, # 5, p. 1332 - 1338
[11] Chemical Communications, 2017, vol. 53, # 12, p. 1969 - 1972
[12] Chemical Communications, 2017, vol. 53, # 23, p. 3377 - 3380
[13] Chemical Communications, 2017, vol. 53, # 23, p. 3377 - 3380
[14] Journal of the American Chemical Society, 2018, vol. 140, # 11, p. 3940 - 3951

3
[ 587-02-0 ]
[ 7369-50-8 ]

Reference： [1] Zhurnal Obshchei Khimii, 1957, vol. 27, p. 3204,3207; engl. Ausg. S. 3240, 3243

4
[ 587-02-0 ]
[ 2725-82-8 ]

Yield	Reaction Conditions	Operation in experiment
40%	Stage #1: With sulfuric acid; sodium nitrite In water at 0℃; for 1.25 h; Stage #2: With hydrogen bromide In water for 0.5 h; Heating / reflux	Reference Example 1 1-bromo-3-ethylbenzene To an aqueous 50percent sulfuric acid solution (43.6 g) containing 3-ethylaniline (10.0 g, 82.5 mmol) was added dropwise an aqueous solution (16.5 mL) of sodium nitrite (6.83 g, 99.0 mmol) at 0°C over 30 min. The obtained reaction mixture was stirred at 0°C for 45 min. A solution of this diazonium salt was added by small portions to a 48percent hydrobromic acid solution (82.5 mL) containing copper(I) bromide (12.4 g, 86.6 mmol) with heating under gentle reflux. After the addition, the reaction mixture was heated under reflux for 30 min. The reaction mixture was cooled to room temperature and extracted with ethyl ether. The extract was washed successively with 1N aqueous sodium hydroxide solution and saturated brine, filtered, dried and concentrated. The residue was purified by silica gel column chromatography (hexane-ethyl acetate = 20: 1) to give the title compound (6.13 g, yield 40percent). oil. ¹H-NMR(CDCl₃)δ: 1.23 (3_H, t, J= 7.5Hz), 2.63 (2H, q, J= 7.5Hz), 7.11-7.20 (2H, m), 7.28-7.38 (2H, m).

Reference： [1] Patent: EP1354603, 2003, A1,
[2] Patent: EP1402900, 2004, A1,
[3] Patent: EP1402900, 2004, A1,
[4] Patent: EP1364949, 2003, A1, . Location in patent: Page/Page column 78
[5] Patent: EP1205478, 2002, A1,
[6] Synthetic Communications, 1993, vol. 23, # 1, p. 87 - 95

5
[ 7787-70-4 ]
[ 587-02-0 ]
[ 2725-82-8 ]

Yield	Reaction Conditions	Operation in experiment
40%	With sodium nitrite In sulfuric acid; hydrogen bromide	Reference Example G 1 1-bromo-3-ethylbenzene To a solution of 3-ethylaniline (10.0 g, 82.5 mmol) in 50percent sulfuric acid (43.6g) was added dropwise an aqueous solution (16.5 mL) of sodium nitrite (6.83 g, 99.0 mmol) over 30 minutes at 0°C. The resulting reaction mixture was stirred for 45 minutes at 0°C. This diazonium salt solution was added dropwise to a solution of copper (I) bromide (12.4g, 86.6mmol)in a 48percent hydrobromic acid (82.5 mL) while heating gently under reflux. After the addition, the reaction mixture was heated to reflux for 30 minutes. The reaction mixture was cooled to room temperature, and extracted with ether. The extracts were sequentially washed with a 1N-aqueous sodium hydroxide solution and brine, and filtrated, dried, and concentrated. The residue was purified by silica gel column chromatography (hexane-ethyl acetate=20:1) to obtain the title compound (6.13g, yield 40percent). oil ¹H-NMR (CDCl₃) δ: 1.23 (3H, t, J= 7.5 Hz), 2.63 (2H, q, J= 7.5 Hz), 7.11-7.20 (2H, m), 7.28-7.38 (2H, m).

Reference： [1] Patent: EP1402900, 2004, A1,

6
[ 587-02-0 ]
[ 7787-70-4 ]
[ 2725-82-8 ]

Yield	Reaction Conditions	Operation in experiment
40%	With sodium nitrite In sulfanic acid; hydrogen bromide	Reference Example 1 1-bromo-3-ethylbenzene To a solution of 3-ethylaniline (10.0 g, 82.5 mmol) in 50percent sulfanic acid (43.6 g) was added dropwise an aqueous solution (16.5 mL) of sodium nitrite (6.83 g, 99.0 mmol) over 30 minutes at 0° C. The resulting reaction mixture was stirred for 45 minutes at 0° C. This diazonium salt solution was added dropwise to a solution of copper (I) bromide (12.4 g, 86.6 mmol) in a 48percent hydrobromic acid (82.5 mL) while heating gently under reflux. After the addition, the reaction mixture was heated to reflux for 30 minutes. The reaction mixture was cooled to room temperature, and extracted with ether. The extracts were sequentially washed with a 1N-aqueous sodium hydroxide solution and brine, and filtrated, dried, and concentrated. The residue was purified by silica gel column chromatography (hexane-ethyl acetate=20:1) to obtain a title compound (6.13 g, yield 40percent). Oil ¹H-NMR (CDCl₃) δ: 1.23 (3H, t, J=7.5 Hz), 2.63 (2H, q, J=7.5 Hz), 7.11-7.20 (2H, m), 7.28-7.38 (2H, m).

Reference： [1] Patent: US2004/53973, 2004, A1,

7
[ 587-02-0 ]
[ 34136-57-7 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1918, vol. 417, p. 87

[ 587-02-0 ] Synthesis Path-Downstream 1~50

1
[ 7369-50-8 ]
[ 587-02-0 ]

Yield	Reaction Conditions	Operation in experiment
	With 1 wt.%Ir/ZrO2; hydrogen; In ethanol; at 24.84℃; under 15001.5 Torr;Autoclave;Kinetics;	General procedure: Catalytic evaluation was carried out in liquid phase in a Parrstainless steel batch reactor at 298 K using 50.0 mg of catalyst and0.1 mol L-1 of the model molecule (nitrobenzene) and the otherssubstrates, under 20 bar hydrogen pressure. All the components(catalyst, solvent and substrate) were fed to the reactor and stirredat 700 rpm. Liquid samples were taken periodically from thereactor and analyzed in a GC-MS Shimadzu GCMS-QP5050 witha capillary column -Dex 225 (Supelco). The compounds are:m-chloronitrobenzene, m-nitrotoluene, m-nitrobenzaldehyde,m-nitrostyrene, m-nitrobenzonitrile, m-nitroanisole and mdinitrobenzeneand the effect on the activity and selectivityin function of the effects conferred by the substituents wasstudied

Reference： [1]Bulletin de la Societe Chimique de France,1894,vol. <3> 11,p. 210
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1894,vol. 118,p. 424
[2]Catalysis Today,2013,vol. 213,p. 93 - 100

2
[ 49709-30-0 ]
[ 587-02-0 ]

Yield	Reaction Conditions	Operation in experiment
	With methanol; nickel at 150 - 155℃; Hydrogenation_.unter Zusatz von wss.NaOH;

Reference： [1]Current Patent Assignee: BAYER AG - DE812075, 1950, C [DRP/DRBP Org.Chem.][DRP/DRBP Org.Chem.]

3
[ 99-03-6 ]
[ 587-02-0 ]

Yield	Reaction Conditions	Operation in experiment
99%	With hydrogen In para-xylene at 80℃; for 24h; Glovebox; Sealed tube; chemoselective reaction;
	With palladium; acetic acid Hydrogenation_.unter Zusatz von Schwefelsaeure-monohydrat;
	With potassium hydroxide; hydrazine hydrate; diethylene glycol

	With potassium hydroxide; hydrazine hydrate; 2,2'-[1,2-ethanediylbis(oxy)]bisethanol
	With hydrazine hydrate at 160℃; und weiteres Erhitzen des entstandenen Gemisches von Hydrazon und Azin mit Natriumaethylat auf 160grad;
	With hydrazine hydrate at 160℃; und weiteres Erhitzen des entstandenen Gemisches von Hydrazon und Azin mit ueberschuessigem Hydrazinhydrat auf 210grad;

Reference： [1]Antil, Neha; Kumar, Ajay; Akhtar, Naved; Newar, Rajashree; Begum, Wahida; Manna, Kuntal [Inorganic Chemistry, 2021, vol. 60, # 12, p. 9029 - 9039]
[2]Oelschlaeger [Archiv der Pharmazie, 1957, vol. 290, p. 587,595]
[3]Baker et al. [Journal of Organic Chemistry, 1952, vol. 17, p. 149,153] Oki; Sato [Bulletin of the Chemical Society of Japan, 1957, vol. 30, p. 508,512]
[4]Sargent [Journal of Organic Chemistry, 1954, vol. 19, p. 599,604]
[5]Mayer,F.; English [Justus Liebigs Annalen der Chemie, 1918, vol. 417, p. 84]
[6]Mayer,F.; English [Justus Liebigs Annalen der Chemie, 1918, vol. 417, p. 84]

4
[ 587-02-0 ]
[ 7369-50-8 ]

Reference： [1]Zhurnal Obshchei Khimii,1957,vol. 27,p. 3204,3207; engl. Ausg. S. 3240, 3243

5
[ 587-02-0 ]
[ 34136-57-7 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1918,vol. 417,p. 87

6
[ 587-02-0 ]
[ 19164-77-3 ]

Yield	Reaction Conditions	Operation in experiment
92%	Stage #1: m-ethylaniline With hydrogenchloride In water; acetone at 0℃; for 0.5h; Stage #2: With sodium nitrite In water; acetone at 0 - 5℃; for 0.5h; Stage #3: With potassium iodide In water; acetone
	(i) aq. NaNO₂, H₂SO₄, (ii) KI; Multistep reaction;

Reference： [1]Iioka, Ryoya; Yorozu, Kohei; Sakai, Yoko; Kawai, Rika; Hatae, Noriyuki; Takashima, Katsuki; Tanabe, Genzoh; Wasada, Hiroaki; Yoshimatsu, Mitsuhiro [European Journal of Organic Chemistry, 2021, vol. 2021, # 10, p. 1553 - 1558]
[2]Horner,L. et al. [Justus Liebigs Annalen der Chemie, 1968, vol. 714, p. 91 - 111]
[3]True, Nancy S.; Farag, Maya, S.; Bohn, Robert K.; MacGregor, Malcolm A.; Radhakrishnan, J. [Journal of Physical Chemistry, 1983, vol. 87, # 23, p. 4622 - 4627]

7
[ 587-02-0 ]
[ 2725-82-8 ]

Yield	Reaction Conditions	Operation in experiment
40%	With sulfuric acid; hydrogen bromide; sodium nitrite;copper(I) bromide;	Reference Example A 24 1-bromo-3-ethylbenzene To a 50% aqueous sulfuric acid solution (43.6 g) of 3-ethylaniline (10.0 g, 82.5mmol) was added dropwise at 0ØC an aqueous solution (16.5 mL) of sodium nitrite (6.83 g, 99.0 mmol) over 30 min. The obtained reaction mixture was stirred at 0ØC for 45 min. This diazonium salt solution was added by small portions to a 48% hydrobromic acid solution (82.5 mL) of copper(I) bromide (12.4 g, 86.6 mmol) being gently refluxed under heating. After the addition, the reaction mixture was refluxed under heating for 30 min. The reaction mixture was cooled to room temperature and extracted with ether. The extract was washed successively with 1N aqueous sodium hydroxide solution and saturated brine, filtrated, dried and concentrated. The residue was purified by silica gel column chromatography (hexane-ethyl acetate = 20:1) to give the title compound (6.13 g, yield 40%). oil. 1H-NMR (CDCl3) delta: 1.23 (3H, t, J= 7.5 Hz), 2.63 (2H, q, J= 7.5 Hz), 7.11-7.20 (2H, m), 7.28-7.38 (2H, m).
40%	With sulfuric acid; hydrogen bromide; sodium nitrite;copper(I) bromide;	Reference Example A 24 1-bromo-3-ethylbenzene To a 50% aqueous sulfuric acid solution (43.6 g) of 3-ethylaniline (10.0 g, 82.5mmol) was added dropwise at 0C an aqueous solution (16.5 mL) of sodium nitrite (6.83 g, 99.0 mmol) over 30 min. The obtained reaction mixture was stirred at 0C for 45 min. This diazonium salt solution was added by small portions to a 48% hydrobromic acid solution (82.5 mL) of copper(I) bromide (12.4 g, 86.6 mmol) being gently refluxed under heating. After the addition, the reaction mixture was refluxed under heating for 30 min. The reaction mixture was cooled to room temperature and extracted with ether. The extract was washed successively with 1N aqueous sodium hydroxide solution and saturated brine, filtrated, dried and concentrated. The residue was purified by silica gel column chromatography (hexane-ethyl acetate = 20:1) to give the title compound (6.13 g, yield 40%). oil 1H-NMR (CDCl3) delta: 1.23 (3H, t, J= 7.5 Hz), 2.63 (2H, q, J= 7.5 Hz), 7.11-7.20 (2H, m), 7.28-7.38 (2H, m).
40%	With sulfuric acid; hydrogen bromide; sodium nitrite;copper(I) bromide;	Reference Example L 1 1-bromo-3-ethylbenzene To an aqueous 50% sulfuric acid solution (43.6 g) containing 3-ethylaniline (10.0 g, 82.5 mmol) was added dropwise an aqueous solution (16.5 mL) of sodium nitrite (6.83 g, 99.0 mmol) at 0C over 30 min. The obtained reaction mixture was stirred at 0C for 45 min. A solution of this diazonium salt was added by small portions to a 48% hydrobromic acid solution (82.5 mL) containing copper(I) bromide (12.4 g, 86.6 mmol) with heating under gentle reflux. After the addition, the reaction mixture was heated under reflux for 30 min. The reaction mixture was cooled to room temperature and extracted with ethyl ether. The extract was washed successively with 1N aqueous sodium hydroxide solution and saturated brine, filtered, dried and concentrated. The residue was purified by silica gel column chromatography (hexane-ethyl acetate = 20: 1) to give the title compound (6.13 g, yield 40%). oil 1H-NMR(CDCl3)delta: 1.23 (3H, t, J= 7.5Hz), 2.63 (2H, q, J= 7.5Hz), 7.11-7.20 (2H, m), 7.28-7.38 (2H, m).

40%		Reference Example 1 1-bromo-3-ethylbenzene To an aqueous 50% sulfuric acid solution (43.6 g) containing 3-ethylaniline (10.0 g, 82.5 mmol) was added dropwise an aqueous solution (16.5 mL) of sodium nitrite (6.83 g, 99.0 mmol) at 0C over 30 min. The obtained reaction mixture was stirred at 0C for 45 min. A solution of this diazonium salt was added by small portions to a 48% hydrobromic acid solution (82.5 mL) containing copper(I) bromide (12.4 g, 86.6 mmol) with heating under gentle reflux. After the addition, the reaction mixture was heated under reflux for 30 min. The reaction mixture was cooled to room temperature and extracted with ethyl ether. The extract was washed successively with 1N aqueous sodium hydroxide solution and saturated brine, filtered, dried and concentrated. The residue was purified by silica gel column chromatography (hexane-ethyl acetate = 20: 1) to give the title compound (6.13 g, yield 40%). oil. 1H-NMR(CDCl3)delta: 1.23 (3H, t, J= 7.5Hz), 2.63 (2H, q, J= 7.5Hz), 7.11-7.20 (2H, m), 7.28-7.38 (2H, m).
40%	With sulfuric acid; hydrogen bromide; sodium nitrite;copper(I) bromide;	Reference Example 24 1-bromo-3-ethylbenzene To a 50% aqueous sulfuric acid solution (43.6 g) of 3-ethylaniline (10.0 g, 82.5mmol) was added dropwise at 0C an aqueous solution (16.5 mL) of sodium nitrite (6.83 g, 99.0 mmol) over 30 min. The obtained reaction mixture was stirred at 0C for 45 min. This diazonium salt solution was added by small portions to a 48% hydrobromic acid solution (82.5 mL) of copper(I) bromide (12.4 g, 86.6 mmol) being gently refluxedunder heating. After the addition, the reaction mixture was refluxed under heating for 30 min. The reaction mixture was cooled to room temperature and extracted with ether. The extract was washed successively with 1N aqueous sodium hydroxide solution and saturated brine, filtrated, dried and concentrated. The residue was purified by silica gel column chromatography (hexane-ethyl acetate = 20:1) to give the title compound (6.13 g, yield 40%). oil. 1H-NMR (CDCl3) delta: 1.23 (3H, t, J= 7.5 Hz), 2.63 (2H, q, J= 7.5 Hz), 7.11-7.20 (2H, m), 7.28-7.38 (2H, m).

Reference： [1]Patent: EP1354603,2003,A1
[2]Patent: EP1402900,2004,A1
[3]Patent: EP1402900,2004,A1
[4]Patent: EP1364949,2003,A1 .Location in patent: Page/Page column 78
[5]Patent: EP1205478,2002,A1
[6]Synthetic Communications,1993,vol. 23,p. 87 - 95

8
[ 587-02-0 ]
[ 620-16-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; copper(l) chloride; sodium nitrite Yield given. Multistep reaction;

Reference： [1]Marques, Carlos Alberto; Selva, Maurizio; Tundo, Pietro [Journal of Organic Chemistry, 1994, vol. 59, # 14, p. 3830 - 3837]

9
[ 2420-87-3 ]
[ 587-02-0 ]
2,2'-Bis-(3-ethyl-phenyl)-[5,5']biisoindolyl-1,3,1',3'-tetraone [ No CAS ]

Reference： [1]Journal of Physical Chemistry,1994,vol. 98,p. 10771 - 10778

10
[ 1823-59-2 ]
[ 587-02-0 ]
C₃₂H₂₄N₂O₅ [ No CAS ]

Reference： [1]Journal of Physical Chemistry,1994,vol. 98,p. 10771 - 10778

11
[ 587-02-0 ]
[ 1107-00-2 ]
C₃₅H₂₄F₆N₂O₄ [ No CAS ]

Reference： [1]Journal of Physical Chemistry,1994,vol. 98,p. 10771 - 10778

12
[ 587-02-0 ]
[ 2421-28-5 ]
[ 155275-44-8 ]

Reference： [1]Journal of Physical Chemistry,1994,vol. 98,p. 10771 - 10778

13
[ 5394-63-8 ]
[ 587-02-0 ]
[ 152456-66-1 ]

Yield	Reaction Conditions	Operation in experiment
96%	In xylene at 120℃; for 0.5h;

Reference： [1]Beier, Norbert; Labitzke, Erwin; Mederski, Werner W.K.R.; Radunz, Hans-Eckart; Rauschenbach-Ruess, Karin; Schneider, Bjoern [Heterocycles, 1994, vol. 39, # 1, p. 117 - 132]

14
[ 33263-43-3 ]
[ 587-02-0 ]
4-(3-Ethyl-phenylamino)-pyridine-3-sulfonic acid amide [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,1995,vol. 30,p. 343 - 351

15
[ 107-21-1 ]
[ 587-02-0 ]
[ 344748-71-6 ]
[ 4765-24-6 ]

Yield	Reaction Conditions	Operation in experiment
1: 19.9 % Chromat. 2: 15.1 % Chromat.	With silica gel; zirconium(IV) oxide at 583℃;

Reference： [1]Campanati; Franceschini; Piccolo; Vaccari [Journal of Catalysis, 2005, vol. 232, # 1, p. 1 - 9]

16
[ 854382-06-2 ]
[ 587-02-0 ]
N-(3-Ethylphenyl){2-[(4-pyridylmethyl)amino](3-pyridyl)}carboxamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6003 - 6008

17
[ 587-02-0 ]
[ 619-20-5 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1918,vol. 417,p. 87
[2]Patent: EP1205478,2002,A1

18
[ 312736-50-8 ]
[ 587-02-0 ]
C₁₄H₁₄ClN₃O [ No CAS ]

Reference： [1]Patent: EP1184376,2002,A1 .Location in patent: Page 14

19
[ 587-02-0 ]
[ 183322-18-1 ]
[ 299912-61-1 ]

Yield	Reaction Conditions	Operation in experiment
90%	In water; ethyl acetate; isopropyl alcohol	13 Preparation of N-(3-ethylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine EXAMPLE 13 Preparation of N-(3-ethylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine 4-Chloro-6,7-bis(2-methoxyethoxy)quinazoline (50 g, 160 mmol), 3-ethylaniline (21.34 g, 176 mmol) and propan-2-ol (500 mL) was heated at 78-82° C. for 16 hours. The mixture was cooled to cool to 5-10° C. and stirred for 1 hour. The solid was collected by filtration, and mixed with water (200 mL) and ethyl acetate (500 mL). The mixture was adjusted to pH 10-12 with 50% aqueous sodium hydroxide to give to clear layers. The organic layer was separated and washed with water (200 mL), brine (200 mL) and dried over anhydrous magnesium sulfate, filtered and concentrated to an oil. The oil was allowed to solidify and dried under vacuum at 20-25° C. to give the title product (57.2 g, 90%) as a white solid. mp 72-74° C.; δH (300 MHz; CDCl3) 1.16 (3H, t, J=7.6), 2.58 (2H, q, J=7.6), 3.32 (3H, s), 3.34 (3H, s), 2.01-2.47 (2H, m), 2.08-2.54 (2H, m), 4.07-4.12 (4H, m), 6.91 (1H, d, J=7.6), 7.11 (1H, s), 7.21 (1H, t, J=7.8), 7.35 (1H, s), 7.42 (1H, s), 7.48 (1H, d, J=8.0), 8.13 (1H, bs), 8.58 (1H, s); δC (75.5 MHz; CDCl3) 15.4, 28.8, 59.1, 68.2, 68.9, 70.4, 70.8, 103.0, 108.3, 109.3, 119.7, 121.7, 123.9, 128.8, 138.6, 145.1, 147.0, 148.6, 153.6, 154.4, 156.9; νmax (KBr) cm-1 3136 (s), 1624 (s), 1575 (s), 1535 (s), 1487 (s); m/z 398 (M+H)+(Found: C, 65.64; H, 6.96; N, 10.32. C22H27N3O4.0.25H2O requires C, 65.73; H, 6.90; N, 10.45%).

Reference： [1]Current Patent Assignee: PFIZER INC - US6476040, 2002, B1

20
[ 3350-78-5 ]
[ 587-02-0 ]
3-methyl-but-2-enoic acid (3-ethyl-phenyl)-amide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%	With sodium hydroxide In dichloromethane; water at 5 - 20℃;	14.1 To a mixture of 3-ethylaniline (56, 20.00 g, 0.16 mol) and sodium hydroxide (16 g, 0.41 mol) in 160 mL of water and 100 mL of dichloromethane, a solution of 3,3-dimcthylacryloyl chloride (2, 22 mL, 0.20 mol) in 50 mL of dichloromethane was slowly added at _5 0C. The reaction mixture was then stirred at room temperature for 16 hours, then poured into 400 mL of water and extracted with dichloromethane. The combined organic layers were collected, washed with brine, dried over magnesium sulfate, filtered and the filtrate concentrated under vacuum. The resulting material was purified by recrystallization from ethyl acetate and hexanes to provide the desired compound as a white solid (57, 31 1 g, 93%). MS (ESI) [M+H4] ' - 204.15.
	With potassium <i>tert</i>-butylate In dichloromethane; toluene	1.a Example 1 (a) 12.5 g of potassium tert-butoxide are added at 20° to a solution of 20.3g or 7-ethyl-1,2,3,4-tetrahydro-4,4-dimethyl-2-oxoquinoline [mip. 120°; obtainable by reaction of m-ethylaniline with 3,3-dimethylacryloyl chloride in toluene/methylene chloride to give N-(3,3-dimethylacryloyl)-m-ethylaniline (m.p. 90°) and cyclisation with AlCl3 at 60°-100°]in 700 ml of DMF.

Reference： [1]Current Patent Assignee: DAIICHI SANKYO COMPANY, LIMITED - WO2010/129467, 2010, A1 Location in patent: Page/Page column 68
[2]Current Patent Assignee: MERCK KGAA - US5371226, 1994, A

21
[ 7787-70-4 ]
[ 587-02-0 ]
[ 2725-82-8 ]

Yield	Reaction Conditions	Operation in experiment
40%	With sodium nitrite; In sulfuric acid; hydrogen bromide;	Reference Example G 1 1-bromo-3-ethylbenzene To a solution of 3-ethylaniline (10.0 g, 82.5 mmol) in 50% sulfuric acid (43.6g) was added dropwise an aqueous solution (16.5 mL) of sodium nitrite (6.83 g, 99.0 mmol) over 30 minutes at 0C. The resulting reaction mixture was stirred for 45 minutes at 0C. This diazonium salt solution was added dropwise to a solution of copper (I) bromide (12.4g, 86.6mmol)in a 48% hydrobromic acid (82.5 mL) while heating gently under reflux. After the addition, the reaction mixture was heated to reflux for 30 minutes. The reaction mixture was cooled to room temperature, and extracted with ether. The extracts were sequentially washed with a 1N-aqueous sodium hydroxide solution and brine, and filtrated, dried, and concentrated. The residue was purified by silica gel column chromatography (hexane-ethyl acetate=20:1) to obtain the title compound (6.13g, yield 40%). oil 1H-NMR (CDCl3) delta: 1.23 (3H, t, J= 7.5 Hz), 2.63 (2H, q, J= 7.5 Hz), 7.11-7.20 (2H, m), 7.28-7.38 (2H, m).

Reference： [1]Patent: EP1402900,2004,A1

22
[ 587-02-0 ]
[ 7787-70-4 ]
[ 2725-82-8 ]

Yield	Reaction Conditions	Operation in experiment
40%	With sodium nitrite; In sulfanic acid; hydrogen bromide;	Reference Example 1 1-bromo-3-ethylbenzene To a solution of 3-ethylaniline (10.0 g, 82.5 mmol) in 50% sulfanic acid (43.6 g) was added dropwise an aqueous solution (16.5 mL) of sodium nitrite (6.83 g, 99.0 mmol) over 30 minutes at 0 C. The resulting reaction mixture was stirred for 45 minutes at 0 C. This diazonium salt solution was added dropwise to a solution of copper (I) bromide (12.4 g, 86.6 mmol) in a 48% hydrobromic acid (82.5 mL) while heating gently under reflux. After the addition, the reaction mixture was heated to reflux for 30 minutes. The reaction mixture was cooled to room temperature, and extracted with ether. The extracts were sequentially washed with a 1N-aqueous sodium hydroxide solution and brine, and filtrated, dried, and concentrated. The residue was purified by silica gel column chromatography (hexane-ethyl acetate=20:1) to obtain a title compound (6.13 g, yield 40%). Oil 1H-NMR (CDCl3) delta: 1.23 (3H, t, J=7.5 Hz), 2.63 (2H, q, J=7.5 Hz), 7.11-7.20 (2H, m), 7.28-7.38 (2H, m).

Reference： [1]Patent: US2004/53973,2004,A1

23
[ 586-39-0 ]
[ 15411-43-5 ]
[ 587-02-0 ]

Yield	Reaction Conditions	Operation in experiment
78%; 17%	With hydrogen; silver; In dodecane; at 110℃; under 4500.45 Torr; for 6h;	Catalyst A for Example obtained in Production Example 1 was treated with a catalyst amount of 27 mg (the amount of silver as metal was 12 mg) and 0.5 mmol of substrate 3-nitrostyrene, 5 ml of solvent dodecane, 0.6 MPa of hydrogen pressure, Hydrogenation reduction treatment was carried out under the conditions of a reaction temperature of 110 C. The reaction time was 10 hours in Example 1 and 24 hours in Example 2, and the yield and selectivity were measured using a gas chromatograph, respectively. The results are shown in Table 1. Hydrogenation reduction treatment was carried out under the same conditions as in Example 1 except that 159 mg of the catalyst B for the comparative example was used in place of the catalyst A (the amount of silver as the metal was 12 mg) to obtain the yield and selectivity It was measured. The results are shown in Table 1.
	With hydrogen; In toluene; at 100℃; under 15001.5 - 30003 Torr; for 8h;Autoclave;	The catalytic performance of Pt catalysts on raw and surfacemodifiedcarbon supports were tested for the selective hydrogenationof 3nitrostyrene using a 50 mL stainless steel autoclave withan inner Teflon coating. For a typical catalytic reaction, 0.5 mmol3-nitrostyrene and 10-40 mg catalyst were mixed in 5 mL toluene.The reactor was purged with 2 MPa H2 three times and it wassealed. The reaction was conducted at 4 MPa H2 at 100 C. The productswere analyzed by gas chromatography (Shimadzu, 2010)equipped with a capillary column (Restek-5 30 m x 0.25 mm x 0.25 mum) and a flame ionization detector (FID). Conversion wasdetermined by dividing the amount of NS consumed by the initialamount of NS; product selectivity was calculated by dividing theamount of a certain product by the amount of NS consumed.Site-time-yield was calculated by dividing the amount a certainproduct by the amount of exposed Pt atoms and reaction time.
	With hydrogen; In toluene; at 125℃; under 22502.3 Torr;Flow reactor;	The investigation of the catalytic properties was performed using continuous flow device H-Cube Pro (Thalesnano, Hungary) equipped with stainless-steel CatCart30 reactors of 30 mm in length and 4.0 mmin inner diameter.7,8 Before catalytic run, toluene was fed to the reactor loaded with catalyst (162-195 mg) until the required reaction parameterswere reached. Afterwards, the inlet was switched to the flask filled with a 0.025 m solution of 3-nitrostyrene in toluene. This point in time was chosen as the starting point of the reaction. The catalytic tests were carried out within the 80-125 C range with a hydrogen pressure of 3.0 MPa, where liquid and hydrogen feed rates were set to 0.5 and 60 ml min-1, respectively. We found earlier that there was no influence of external or internal mass transfer limitations under the conditions used.7 The performance of catalyst was evaluated by analysis of the samples taken 30-34 min after the start of the experiment. The reaction products were analyzed by GC (Agilent 6890N instrument with a capillary HP 5-MS column 60 m × 0.32 mm, 0.25 mum) using n-decane as the internal standard. Identification of the products was performed by GC-MS (Agilent 7000B Triple Quad System).

Reference： [1]Advanced Synthesis and Catalysis,2013,vol. 355,p. 907 - 911
[2]Patent: JP6018928,2016,B2 .Location in patent: Paragraph 0069-0071
[3]Journal of Organic Chemistry,2008,vol. 73,p. 6867 - 6870
[4]Journal of the American Chemical Society,2008,vol. 130,p. 8748 - 8753
[5]Chemistry Letters,2010,vol. 39,p. 223 - 225
[6]Advanced Synthesis and Catalysis,2010,vol. 352,p. 1834 - 1840
[7]Catalysis science and technology,2014,vol. 4,p. 1989 - 1996
[8]ACS Catalysis,2015,vol. 5,p. 3457 - 3462
[9]Green Chemistry,2016,vol. 18,p. 1332 - 1338
[10]ChemPlusChem,2015,vol. 80,p. 1741 - 1749
[11]ChemCatChem,2016,vol. 8,p. 2461 - 2465
[12]Angewandte Chemie - International Edition,2017,vol. 56,p. 2709 - 2713
Angew. Chem.,2017,vol. 129,p. 2753 - 2757,5
[13]Angewandte Chemie - International Edition,2017,vol. 56,p. 2709 - 2713
Angew. Chem.,2017,vol. 129,p. 2753 - 2757,5
[14]Journal of Catalysis,2018,vol. 364,p. 174 - 182
[15]Journal of Catalysis,2018,vol. 364,p. 297 - 307
[16]Advanced Synthesis and Catalysis,2019,vol. 361,p. 3146 - 3154
[17]Mendeleev Communications,2019,vol. 29,p. 553 - 555
[18]Chemical Science,2019,vol. 10,p. 10310 - 10317

24
[ 586-39-0 ]
[ 7369-50-8 ]
[ 15411-43-5 ]
[ 587-02-0 ]

Yield	Reaction Conditions	Operation in experiment
	With water; hydrazine; at 100℃; for 0.166667h;Inert atmosphere;	General procedure: The catalytic performance of several carbon materials prepared was tested in liquid-phase reduction of nitrobenzene, styrene, and 3-nitrostyrene by hydrazine. The Teflon-coated reactor was loaded with carbon catalyst, substrate, and hydrazine hydrate, purged by 0.2 MPa N2, and heated to a reaction temperature of 100 C on a heating place. The reaction mixture was stirred by a magnetic stirrer at 100 C for a certain period of time. The multiphase reaction mixture was so mixed at a stirring rate of >400 rpm that the influence of agitation was negligible. Then, the reactor was cooled by ice water and the liquid phase was separated by filtration. The liquid mixture was analyzed by gas chromatography (GL Science 390B) using decane as an internal standard. The conversion was determined from the amounts of substrate before and after reaction and the selectivity from the amount of a product divided by the total amount of all products detected.
	With pyrographite; hydrazine; at 100℃; for 2h;Inert atmosphere;	General procedure: The catalytic performance of several carbon materials prepared was tested in liquid-phase reduction of nitrobenzene, styrene, and 3-nitrostyrene by hydrazine. The Teflon-coated reactor was loaded with carbon catalyst, substrate, and hydrazine hydrate, purged by 0.2 MPa N2, and heated to a reaction temperature of 100 C on a heating place. The reaction mixture was stirred by a magnetic stirrer at 100 C for a certain period of time. The multiphase reaction mixture was so mixed at a stirring rate of >400 rpm that the influence of agitation was negligible. Then, the reactor was cooled by ice water and the liquid phase was separated by filtration. The liquid mixture was analyzed by gas chromatography (GL Science 390B) using decane as an internal standard. The conversion was determined from the amounts of substrate before and after reaction and the selectivity from the amount of a product divided by the total amount of all products detected.
	With hydrazine; at 100℃; for 2h;Inert atmosphere;	General procedure: The catalytic performance of several carbon materials prepared was tested in liquid-phase reduction of nitrobenzene, styrene, and 3-nitrostyrene by hydrazine. The Teflon-coated reactor was loaded with carbon catalyst, substrate, and hydrazine hydrate, purged by 0.2 MPa N2, and heated to a reaction temperature of 100 C on a heating place. The reaction mixture was stirred by a magnetic stirrer at 100 C for a certain period of time. The multiphase reaction mixture was so mixed at a stirring rate of >400 rpm that the influence of agitation was negligible. Then, the reactor was cooled by ice water and the liquid phase was separated by filtration. The liquid mixture was analyzed by gas chromatography (GL Science 390B) using decane as an internal standard. The conversion was determined from the amounts of substrate before and after reaction and the selectivity from the amount of a product divided by the total amount of all products detected.

	With hydrazine; at 100℃; for 0.166667h;Inert atmosphere;	General procedure: The catalytic performance of several carbon materials prepared was tested in liquid-phase reduction of nitrobenzene, styrene, and 3-nitrostyrene by hydrazine. The Teflon-coated reactor was loaded with carbon catalyst, substrate, and hydrazine hydrate, purged by 0.2 MPa N2, and heated to a reaction temperature of 100 C on a heating place. The reaction mixture was stirred by a magnetic stirrer at 100 C for a certain period of time. The multiphase reaction mixture was so mixed at a stirring rate of >400 rpm that the influence of agitation was negligible. Then, the reactor was cooled by ice water and the liquid phase was separated by filtration. The liquid mixture was analyzed by gas chromatography (GL Science 390B) using decane as an internal standard. The conversion was determined from the amounts of substrate before and after reaction and the selectivity from the amount of a product divided by the total amount of all products detected.
	With hydrazine; at 100℃; for 2h;Inert atmosphere;	General procedure: The catalytic performance of several carbon materials prepared was tested in liquid-phase reduction of nitrobenzene, styrene, and 3-nitrostyrene by hydrazine. The Teflon-coated reactor was loaded with carbon catalyst, substrate, and hydrazine hydrate, purged by 0.2 MPa N2, and heated to a reaction temperature of 100 C on a heating place. The reaction mixture was stirred by a magnetic stirrer at 100 C for a certain period of time. The multiphase reaction mixture was so mixed at a stirring rate of >400 rpm that the influence of agitation was negligible. Then, the reactor was cooled by ice water and the liquid phase was separated by filtration. The liquid mixture was analyzed by gas chromatography (GL Science 390B) using decane as an internal standard. The conversion was determined from the amounts of substrate before and after reaction and the selectivity from the amount of a product divided by the total amount of all products detected.
	With hydrogen; at 49.84℃; under 30003 Torr;Catalytic behavior;	Prior to the catalytic tests, the catalysts were reduced under H2 flow (50cm3/min) at the desired reduction temperature (200 or 500C) for 3h. The hydrogenation of NS was carried out in a 50cm3 autoclave. The reactor was loaded with approximately 10mg of catalyst and 0.5cm3 of nitrostyrene (3.6mmol), purged with hydrogen to remove the air for three times. The reaction was carried out isothermally at 323K at 4MPa of H2 with a high-pressure liquid pump. Prior to the experiments the reaction mixture was stirred with a magnetic stirrer. After the reaction, the reactor was cooled below room temperature by ice-water and carefully depressurized. The obtained-products were then analyzed by a gas chromatograph attached with a flame ionization detector using decane as an internal standard.

Reference： [1]Journal of the American Chemical Society,2008,vol. 130,p. 8748 - 8753
[2]Journal of the American Chemical Society,2008,vol. 130,p. 8748 - 8753
[3]Advanced Synthesis and Catalysis,2011,vol. 353,p. 1260 - 1264
[4]Journal of Molecular Catalysis A: Chemical,2014,vol. 393,p. 257 - 262
[5]Journal of Molecular Catalysis A: Chemical,2014,vol. 393,p. 257 - 262
[6]Journal of Molecular Catalysis A: Chemical,2014,vol. 393,p. 257 - 262
[7]Journal of Molecular Catalysis A: Chemical,2014,vol. 393,p. 257 - 262
[8]Journal of Molecular Catalysis A: Chemical,2014,vol. 393,p. 257 - 262
[9]Catalysis Communications,2015,vol. 61,p. 11 - 15
[10]Green Chemistry,2016,vol. 18,p. 1332 - 1338
[11]Chemical Communications,2017,vol. 53,p. 1969 - 1972
[12]Chemical Communications,2017,vol. 53,p. 3377 - 3380
[13]Chemical Communications,2017,vol. 53,p. 3377 - 3380
[14]Journal of the American Chemical Society,2018,vol. 140,p. 3940 - 3951
[15]Catalysis science and technology,2020,vol. 10,p. 2874 - 2881
[16]Chemistry - A European Journal,2020

25
[ 16499-61-9 ]
[ 587-02-0 ]
[ 1202228-73-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 6623 - 6626

26
[ 2882-19-1 ]
[ 587-02-0 ]
[ 1233329-75-3 ]

Yield	Reaction Conditions	Operation in experiment
86%	Stage #1: ethyl 2-phenyl-2-bromoacetate; m-ethylaniline With N-ethyl-N,N-diisopropylamine In acetonitrile at 100℃; for 1h; microwave irradiation; Stage #2: With lithium hydroxide monohydrate; water In acetonitrile at 20℃; for 16h; Stage #3: With hydrogenchloride In 1,4-dioxane; water; acetonitrile	17 Ethyl 2-bromo-2-phenylacetate (0.29 mL, 1.64 mmol), 3-ethylaniline (0.31 mL, 2.47 mmol), and N-ethyl-N-isopropylpropan-2-amine (0.43 mL,2.47 mmol) are dissolved in acetonitrile (5 mL) and stirred under MW irradiation at 1000C for Ih (Conversion complete by UPLC/MS-UV). Lithium hydroxide hydrate (207 mg, 4.94 mmol) and water (3 mL) are added and the mixture is stirred at RT for 16 hours. 4M HCl in dioxane is added until pH 1 and the solvents are evaporated. The residue is suspended in water, sonicated, cooled at 00C and filtered under suction. The recovered white solid is dried under vacuum at 400C overnight (414 mg, 86% yield).

Reference： [1]Current Patent Assignee: Valline SRL - WO2010/72338, 2010, A1 Location in patent: Page/Page column 79-80

27
[ 5617-70-9 ]
[ 587-02-0 ]
[ 1016717-42-2 ]

Yield	Reaction Conditions	Operation in experiment
35%	In ethanol at 100℃; for 0.05h; Microwave irradiation;	65 INTERMEDIATE 65 - PREPARATION OF 1-(3-ethylphenyl)-2-oxopyrrolidine-3-carboxylic acid.; A mixture of 6,6-dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione (0.500 g; 2.94 mmol) and 3- ethylaniline (1.1 ml 8.82 mmol) in ethanol (3 ml.) was irradiated in a microwave oven for 3 minutes at 1000C. The mixture was concentrated under reduced pressure and the residue was dissolved in a solution of sodium hydroxide 6N, washed with dichloromethane, acidified with a solution of hydrochloric acid 6N to pH=2, extracted with ethyl acetate dried and concentrated under reduced pressure to yield 0.240 g (35%) of a yellow oil which was used in the next step without further purification. ESI/APCI(+): 234 (M+H). ESI/APCK-): 232 (M-H).

Reference： [1]Current Patent Assignee: REMYND; KATHOLIEKE UNIVERSITEIT LEUVEN - WO2010/142801, 2010, A1 Location in patent: Page/Page column 166

28
[ 62176-31-2 ]
[ 587-02-0 ]
[ 1285513-64-5 ]

Yield	Reaction Conditions	Operation in experiment
		Solid 5-bromo-2-[(phenylmethyi)oxy]benzoic acid (may be prepared as described in Description 5, method B; 200 mg, 0.65 mmol) was added to a stirred suspension of CDi (106 mg, 0.65 mmol) in THF (6 ml) under nitrogen at 20C. The reaction mixture was stirred at room temperature for 10 min and 3-ethylbenzenamine (79 mg, 0.65 mmol) was added dropwise. After refluxing for 14 h, the reaction mixture was concentrated to obtain crude product. The crude product was purified by silica gel chromatography eluting with hexane: ethyl acetate (10:1) to yield the title compound. 80 mg.MS (electrospray): m/z [M+H]+ = 4 0, 412

Reference： [1]Patent: WO2011/38572,2011,A1 .Location in patent: Page/Page column 96

29
[ 586-39-0 ]
[ 15411-43-5 ]
[ 587-02-0 ]
[ 101350-24-7 ]

Reference： [1]Angewandte Chemie - International Edition,2012,vol. 51,p. 136 - 139

30
[ 586-39-0 ]
[ 7369-50-8 ]
[ 587-02-0 ]

Yield	Reaction Conditions	Operation in experiment
25%; 75%	With hydrogen; In ethanol; at 20.0℃; under 760.051 Torr; for 3h;	General procedure: In a typical reaction, 0.015 g of catalyst and 2 mmol of the reactant were taken in 10 mL of ethanol under hydrogen atmosphere. The reaction was monitored by thin-layer chromatography (TLC). After complete disappearance of the starting material, the catalyst was separated by simple filtration and the solvent was removed under reduced pressure to obtain the pure product.
	With hydrogen; In toluene; at 100.0℃; under 15001.5 - 30003 Torr; for 0.0833333h;Autoclave;	The catalytic performance of Pt catalysts on raw and surfacemodifiedcarbon supports were tested for the selective hydrogenationof 3nitrostyrene using a 50 mL stainless steel autoclave withan inner Teflon coating. For a typical catalytic reaction, 0.5 mmol<strong>[586-39-0]3-nitrostyrene</strong> and 10-40 mg catalyst were mixed in 5 mL toluene.The reactor was purged with 2 MPa H2 three times and it wassealed. The reaction was conducted at 4 MPa H2 at 100 C. The productswere analyzed by gas chromatography (Shimadzu, 2010)equipped with a capillary column (Restek-5 30 m x 0.25 mm x 0.25 mum) and a flame ionization detector (FID). Conversion wasdetermined by dividing the amount of NS consumed by the initialamount of NS; product selectivity was calculated by dividing theamount of a certain product by the amount of NS consumed.Site-time-yield was calculated by dividing the amount a certainproduct by the amount of exposed Pt atoms and reaction time.

Reference： [1]Advanced Synthesis and Catalysis,2012,vol. 354,p. 663 - 669
[2]Journal of Molecular Catalysis A: Chemical,2012,vol. 365,p. 115 - 119
[3]ChemCatChem,2015,vol. 7,p. 635 - 642
[4]Angewandte Chemie - International Edition,2015,vol. 54,p. 2661 - 2664
Angew. Chem.,2015,vol. 127,p. 2699 - 2702,3
[5]Chemical Communications,2017,vol. 53,p. 3377 - 3380
[6]Journal of the American Chemical Society,2018,vol. 140,p. 3940 - 3951
[7]Journal of Catalysis,2018,vol. 364,p. 297 - 307
[8]Chemical Communications,2018,vol. 54,p. 13248 - 13251

31
[ 108-24-7 ]
[ 587-02-0 ]
[ 36065-27-7 ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate;	a) 3-Acetamido-ethylbenzol Within approximately 4 h, 550 g of 3-Ethyl-anilin were added to acetanhydride. The mixture was stirred overnight at room temperature (DC-control hexan/EtOAc 1:1). The reaction mixture was evaporated to dryness in vacuo. The distillation residue was distilled in high vacuum (Temp.: 210 C., Head-Temp.: 145 C.). Yield: 710 g yellow oil (96%).

Reference： [1]Patent: US2012/258891,2012,A1

32
[ 15411-43-5 ]
[ 587-02-0 ]

Yield	Reaction Conditions	Operation in experiment
	With 1 wt.%Ir/ZrO2; hydrogen; In ethanol; at 24.84℃; under 15001.5 Torr;Autoclave;Kinetics;	General procedure: Catalytic evaluation was carried out in liquid phase in a Parrstainless steel batch reactor at 298 K using 50.0 mg of catalyst and0.1 mol L-1 of the model molecule (nitrobenzene) and the otherssubstrates, under 20 bar hydrogen pressure. All the components(catalyst, solvent and substrate) were fed to the reactor and stirredat 700 rpm. Liquid samples were taken periodically from thereactor and analyzed in a GC-MS Shimadzu GCMS-QP5050 witha capillary column -Dex 225 (Supelco). The compounds are:m-chloronitrobenzene, m-nitrotoluene, m-nitrobenzaldehyde,m-nitrostyrene, m-nitrobenzonitrile, m-nitroanisole and mdinitrobenzeneand the effect on the activity and selectivityin function of the effects conferred by the substituents wasstudied

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 572 - 582
[2]Catalysis Today,2013,vol. 213,p. 93 - 100
[3]Catalysis science and technology,2016,vol. 6,p. 152 - 160
[4]RSC Advances,2017,vol. 7,p. 3398 - 3407

33
[ 946198-89-6 ]
[ 587-02-0 ]
[ 1474030-92-6 ]

Yield	Reaction Conditions	Operation in experiment
55%	Stage #1: m-ethylaniline With sodium hydride In 1,4-dioxane at 25℃; for 0.333333h; Stage #2: tert-butyl 4-chloro-5,6-dihydropyrido(4’,3’:4,5)thieno(2,3-d)pyrimidine-7(8H)-carboxylate In 1,4-dioxane at 90℃; for 2h;
48%	In ethanol for 8h; Reflux;

Reference： [1]Qin, Feifei; Wang, Yali; Jiang, Xian; Wang, Yujia; Zhang, Nan; Wen, Xiang; Wang, Lian; Jiang, Qinglin; He, Gu [Journal of Enzyme Inhibition and Medicinal Chemistry, 2019, vol. 34, # 1, p. 909 - 926]
[2]Hamed, Mostafa M.; Abou El Ella, Dalal A.; Keeton, Adam B.; Piazza, Gary A.; Engel, Matthias; Hartmann, Rolf W.; Abadi, Ashraf H. [MedChemComm, 2013, vol. 4, # 8, p. 1202 - 1207]

34
[ 17823-69-7 ]
[ 587-02-0 ]
[ 1456732-64-1 ]

Yield	Reaction Conditions	Operation in experiment
		Dissolved 0.500 g <strong>[17823-69-7]2-cyano-3,3-bis(methylthio)acrylamide</strong> in 15 mL EtOH and added 3-Ethylaniline (1.0 eq.) . Stirred reaction at 75 C until starting amide was absent by HPLC. Once complete (18 hrs), reaction was brought to room temperature and filtered to obtain a light yellow powder as product. Product was allowed to dry under vacuum for 1 hr. Product was then suspended in 10 mL EtOH and hydrazine hydrate (1 eq.) was added dropwise. Reaction was heated at 75 C until intermediate was absent (HPLC). Once intermediate was absent (18 hrs), reaction was brought to room temperature and filtered to obtain 5-amino-3-((3-ethylphenyl)amino)-lH-pyrazole-4-carboxamide as a yellow powder. Product was allowed to dry under vacuum for 1 hr. 5 -amino-3 -((3 -ethylphenyl)amino)- lH-pyrazole-4-carboxamide

Reference： [1]Patent: WO2013/138613,2013,A1 .Location in patent: Paragraph 00411

35
[ 3279-90-1 ]
[ 587-02-0 ]
[ 1611467-07-2 ]

Yield	Reaction Conditions	Operation in experiment
22%	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; sodium t-butanolate; XPhos In toluene at 100℃; for 9h; Inert atmosphere;	6-[(3-Ethylphenyl)amino]-3,4-dihydroquinolin-2(1H)-one (11b). General procedure: Toluene (4.5mL) was added to a flask containing 6-bromo-3,4-dihydroquinolin-2(1H)-one (300mg, 1.33mmol), 3-(trifluoromethoxy)aniline (231μL, 1.73mmol), Pd2(dba)3 (15.2mg, 0.02mmol), 2-dicyclohexylphosphino-2′,4′,6′-triisopropylbiphenyl (31.6mg, 0.07mmol) and NaOt-Bu (192mg, 2.00mmol) under an argon atmosphere. The mixture was stirred at 100°C for 9h. After cooling, the reaction mixture was diluted with EtOAc, and filtered through a pad of Celite. The filtrate was concentrated in vacuo. Crude material was purified by flash chromatography with n-hexane/EtOAc (2:3) to afford the desired diaryl amine 11i

Reference： [1]Takeuchi, Tomoki; Oishi, Shinya; Kaneda, Masato; Misu, Ryosuke; Ohno, Hiroaki; Sawada, Jun-Ichi; Asai, Akira; Nakamura, Shinya; Nakanishi, Isao; Fujii, Nobutaka [Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 12, p. 3171 - 3179]

36
[ 586-39-0 ]
[ 15411-43-5 ]
[ 71387-67-2 ]
[ 329763-36-2 ]
[ 587-02-0 ]

Reference： [1]ACS Catalysis,2015,vol. 5,p. 3457 - 3462
[2]ACS Catalysis,2015,vol. 5,p. 3457 - 3462

37
[ 586-39-0 ]
[ 15411-43-5 ]
[ 71387-67-2 ]
[ 587-02-0 ]

Reference： [1]ACS Catalysis,2015,vol. 5,p. 3457 - 3462

38
[ 54060-30-9 ]
[ 15411-43-5 ]
[ 587-02-0 ]

Yield	Reaction Conditions	Operation in experiment
	With carbon monoxide; hydrogen; In tetrahydrofuran; at 70℃; under 7757.43 Torr; for 6h;Autoclave;	General procedure: To a 100 mL high-pressure reactor, phenylacetylene (1 mmol),Pd (0.96 mol%) in a 10 mL THF were transferred under an inertatmosphere. The reactor was flushed three times with nitrogen then pressurized with desired 150 psi of syngas, then heated at70C with constant stirring (400 rpm) for 6 h. After the comple-tion of reaction, the reactor cooled down to room temperature andthe remaining syngas was carefully depressurized. The resultantreaction mixture filtered off by simple filtration. The filtrate was then collected in sample vial and the product was extracted for fur-ther analysis such as GC, GC-MS,1H &13C NMR and matched with those of authentic data. Selective experiments were performed in triplicate and it was observed that results showed variation of ±2%.

Reference： [1]Journal of Molecular Catalysis A: Chemical,2016,vol. 414,p. 78 - 86

39
[ 21512-16-3 ]
[ 587-02-0 ]
5-((3-ethylanilino)methyl)thiophene-2-carbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; sodium cyanoborohydride; In methanol; at 20℃;	<strong>[21512-16-3]5-formylthiophene-2-carbonitrile</strong> (1 mmol) and 3-ethylaniline (1 mmol) were dissolved in methanol (10 mL) and sodium cyanoborohydride (188 mg).One drop of concentrated hydrochloric acid was allowed to react at room temperature overnight, and the crude solution was spun dry and used directly in the next step.

Reference： [1]ChemMedChem,2017,vol. 12,p. 319 - 326
[2]Patent: CN103980264,2016,B .Location in patent: Paragraph 0139; 0140

40
[ 463-71-8 ]
[ 587-02-0 ]
[ 19241-20-4 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In tetrahydrofuran at 0℃; for 2h;

Reference： [1]Götz, Kathrin H.; Hacker, Stephan M.; Mayer, Daniel; Dürig, Jan-Niklas; Stenger, Steffen; Marx, Andreas [ACS Chemical Biology, 2017, vol. 12, # 10, p. 2682 - 2689]

41
[ 99-61-6 ]
[ 15411-43-5 ]
[ 587-02-0 ]

Reference： [1]Advanced Synthesis and Catalysis,2019,vol. 361,p. 3146 - 3154

42
[ 10130-87-7 ]
[ 587-02-0 ]
C₁₅H₁₇NO₃S [ No CAS ]

Reference： [1]Crystal Growth and Design,2019,vol. 19,p. 2936 - 2946

43
[ 16420-13-6 ]
[ 587-02-0 ]
[ 19241-20-4 ]

Yield	Reaction Conditions	Operation in experiment
	In toluene for 5h; Reflux;	2.4.1 The preparation of aromatic isothiocyanate General procedure: Taking the synthesis of 18 3-(trifluoromethyl)phenyl 1-isothiocyanate as an example, 19 3-(trifluoromethyl)aniline (2.38g, 14.77mmol, 1 eqv) and 20 dimethylamino thiocarbonyl chloride (1.92g, 15.50mmol, 1.05 eqv) were added in dry 21 toluene (20mL) at room temperature, and then the reaction mixture was refluxed for 5h. After the reaction mixture was cooled down to room temperature, the solid dimethylamine hydrochloride was filtered off, and the collected toluene fraction was removed under reduced pressure. Colorless oil (2.55g, 85%) was obtained and used in the next step without additional purification. The other aromatic isothiocyanates were synthesized in the same way.

Reference： [1]Yang, Zhikun; Wang, Jine; Tian, Hao; He, Yan; Duan, Hongxia; Duan, Liusheng; Tan, Weiming [Bioorganic and Medicinal Chemistry, 2019, vol. 27, # 20]

44
[ 635-46-1 ]
[ 7369-50-8 ]
[ 91-22-5 ]
[ 587-02-0 ]

Reference： [1]Green Chemistry,2020,vol. 22,p. 1996 - 2010

45
[ 153856-89-4 ]
[ 7369-50-8 ]
[ 580-19-8 ]
[ 587-02-0 ]

Reference： [1]Green Chemistry,2020,vol. 22,p. 1996 - 2010

46
[ 6640-50-2 ]
[ 7369-50-8 ]
[ 148-24-3 ]
[ 587-02-0 ]

Reference： [1]Green Chemistry,2020,vol. 22,p. 1996 - 2010

47
[ 153493-48-2 ]
[ 587-02-0 ]
6-((3-ethylphenyl)amino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	Stage #1: 5,6-dichlorofurazano<3,4-b>pyrazine; m-ethylaniline With triethylamine In tetrahydrofuran at 20℃; Stage #2: With potassium hydroxide In tetrahydrofuran; water at 20℃;

Reference： [1]Salamoun, Joseph M.; Garcia, Christopher J.; Hargett, Stefan R.; Murray, Jacob H.; Chen, Sing-Young; Beretta, Martina; Alexopoulos, Stephanie J.; Shah, Divya P.; Olzomer, Ellen M.; Tucker, Simon P.; Hoehn, Kyle L.; Santos, Webster L. [Journal of Medicinal Chemistry, 2020, vol. 63, # 11, p. 6203 - 6224]

48
[ 81-49-2 ]
[ 587-02-0 ]
1-amino-2-bromo-4-(3-ethylphenylamino)anthracene-9,10-dione [ No CAS ]

Reference： [1]Frontiers in Pharmacology,2020,vol. 11

49
[ 105-45-3 ]
[ 587-02-0 ]
[ 152456-66-1 ]

Yield	Reaction Conditions	Operation in experiment
	In toluene for 24h; Reflux;

Reference： [1]Daniliuc, Constantin; Glorius, Frank; Hu, Tianjiao; Lückemeier, Lukas [Angewandte Chemie - International Edition, 2021, vol. 60, # 43, p. 23193 - 23196][Angew. Chem., 2021, vol. 133, # 43, p. 23377 - 23381]

50
[ 587-02-0 ]
[ 52121-42-3 ]

Yield	Reaction Conditions	Operation in experiment
89.9%	With N-Bromosuccinimide In N,N-dimethyl-formamide at 0 - 25℃; for 1h;	1 Preparation of compound 22 (see, FIG. 7): To a solution of compound 21 (1.00 gram, 8.25 mmol, 1.03 mL, 1.00 mol equivalent) in DMF (10 mL) was added NBS (1.47 gram, 8.25 mmol, 1.00 mol equivalent) at 0 °C. The reaction mixture was stirred at 25 °C for 1 hour. TLC (petroleum ether/ethyl acetate = 10/1) showed that compound 21 (Rf = 0.32) was consumed and a new spot (Rf = 0.27) was formed. The reaction mixture was diluted with ethyl acetate (50 mL), washed with brine (50 mL x 3). The organic layer was dried over Na2SO4, filtered and concentrated under vacuum to give a residue, which was purified by flash silica gel chromatography (ISCO; 2.3 g SepaFlash Silica Flash Column, Eluent of 0-10% ethyl acetate/petroleum ether, TLC: petroleum ether/ethyl acetate = 10/1, Rf = 0.27) to give compound 22 (1.50 gram, 7.42 mmol, 89.9 % yield, 99.0 % purity) as a brown liquid, as confirmed by LCMS (not shown).
89.9%	With N-Bromosuccinimide In N,N-dimethyl-formamide at 0 - 25℃; for 1h;	1 Preparation of compound 22 (see, FIG. 7): To a solution of compound 21 (1.00 gram, 8.25 mmol, 1.03 mL, 1.00 mol equivalent) in DMF (10 mL) was added NBS (1.47 gram, 8.25 mmol, 1.00 mol equivalent) at 0 °C. The reaction mixture was stirred at 25 °C for 1 hour. TLC (petroleum ether/ethyl acetate = 10/1) showed that compound 21 (Rf = 0.32) was consumed and a new spot (Rf = 0.27) was formed. The reaction mixture was diluted with ethyl acetate (50 mL), washed with brine (50 mL x 3). The organic layer was dried over Na2SO4, filtered and concentrated under vacuum to give a residue, which was purified by flash silica gel chromatography (ISCO; 2.3 g SepaFlash Silica Flash Column, Eluent of 0-10% ethyl acetate/petroleum ether, TLC: petroleum ether/ethyl acetate = 10/1, Rf = 0.27) to give compound 22 (1.50 gram, 7.42 mmol, 89.9 % yield, 99.0 % purity) as a brown liquid, as confirmed by LCMS (not shown).
89.9%	With N-Bromosuccinimide In N,N-dimethyl-formamide at 0 - 25℃; for 1h;	1 Preparation of compound 22 (see, FIG. 7): To a solution of compound 21 (1.00 gram, 8.25 mmol, 1.03 mL, 1.00 mol equivalent) in DMF (10 mL) was added NBS (1.47 gram, 8.25 mmol, 1.00 mol equivalent) at 0 °C. The reaction mixture was stirred at 25 °C for 1 hour. TLC (petroleum ether/ethyl acetate = 10/1) showed that compound 21 (Rf = 0.32) was consumed and a new spot (Rf = 0.27) was formed. The reaction mixture was diluted with ethyl acetate (50 mL), washed with brine (50 mL x 3). The organic layer was dried over Na2SO4, filtered and concentrated under vacuum to give a residue, which was purified by flash silica gel chromatography (ISCO; 2.3 g SepaFlash Silica Flash Column, Eluent of 0-10% ethyl acetate/petroleum ether, TLC: petroleum ether/ethyl acetate = 10/1, Rf = 0.27) to give compound 22 (1.50 gram, 7.42 mmol, 89.9 % yield, 99.0 % purity) as a brown liquid, as confirmed by LCMS (not shown).

Reference： [1]Current Patent Assignee: TNIK THERAPEUTICS - WO2022/34587, 2022, A1 Location in patent: Page/Page column 94; 96
[2]Current Patent Assignee: TNIK THERAPEUTICS - WO2022/34587, 2022, A1 Location in patent: Page/Page column 94; 96
[3]Current Patent Assignee: TNIK THERAPEUTICS - WO2022/34587, 2022, A1 Location in patent: Page/Page column 94; 96

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Precautionary Statements-General
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Code	Phrase
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Code	Phrase
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P378
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H205	May mass explode in fire
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H221	Flammable gas
H222	Extremely flammable aerosol
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H240	Heating may cause an explosion
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H271	May cause fire or explosion; strong oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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Health hazards
Code	Phrase
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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H332	Harmful if inhaled
H333	May be harmful if inhaled
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ 587-02-0 ] Synthesis Path-Upstream 1~7

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