[ CAS No. 104-53-0 ]

Name: 104-53-0|3-Phenylpropanal|95%
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Quality Control of [ 104-53-0 ]

COA NMR CNMR HPLC LC-MS

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Alternatived Products of [ 104-53-0 ]

Product Details of [ 104-53-0 ]

CAS No. :	104-53-0	MDL No. :	MFCD00007021
Formula :	C₉H₁₀O	Boiling Point :	97-98°C at 12 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	134.18 g/mol	Pubchem ID :	7707
Synonyms :

Calculated chemistry of of [ 104-53-0 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.22
TPSA :	17.07 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	2.46 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	7.4 mg/ml ; 0.0551 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.101 mg/ml ; 0.000755 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 104-53-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 104-53-0 ]

* 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 [ 104-53-0 ]
Downstream synthetic route of [ 104-53-0 ]

[ 104-53-0 ] Synthesis Path-Upstream 1~18

1
[ 104-53-0 ]
[ 587-63-3 ]

Reference： [1] Organic Letters, 2008, vol. 10, # 6, p. 1311 - 1314

2
[ 104-53-0 ]
[ 90857-62-8 ]
[ 587-63-3 ]

Reference： [1] Chemistry - A European Journal, 2004, vol. 10, # 23, p. 5964 - 5970

3
[ 104-53-0 ]
[ 587-63-3 ]

Reference： [1] Russian Journal of Organic Chemistry, 2013, vol. 49, # 5, p. 712 - 716[2] Zh. Org. Khim., 2013, vol. 49, # 5, p. 729 - 733,5

4
[ 104-53-0 ]
[ 645-45-4 ]

Reference： [1] Organic Letters, 2015, vol. 17, # 15, p. 3666 - 3669
[2] New Journal of Chemistry, 2017, vol. 41, # 3, p. 931 - 939
[3] Tetrahedron Letters, 2017, vol. 58, # 26, p. 2533 - 2536

5
[ 122-97-4 ]
[ 104-53-0 ]
[ 1124-14-7 ]
[ 60045-27-4 ]
[ 83-33-0 ]
[ 501-52-0 ]

Yield	Reaction Conditions	Operation in experiment
43 %Chromat.	With sodium bromate; sulfuric acid; sodium bromide In water at 20℃; for 24 h;	General procedure: A total of 1.0 g of 1-octanol (7.69 mmol) was taken in a 50-mL round-bottomed flask, to it NaBr 0.523 g (0.66 eq.), NaBrO 3 0.383 g (0.33 eq.), and 10 mL of H 2 O [comprises the bromide and bromate in 2:1 molar ratio] were added[6f]. The reaction mixture was stirred vigorously to dissolve the contents completely. To the above reaction mixture, the aqueous H 2 SO 4 solution (0.5 eq.) was added slowly under stirring over a period of 2.5 h at room temperature (prepared by adding 0.21 mL of 98percent H 2 SO 4 to 1 mL of water). The reaction mixture was allowed to stir for up to 24 h. After the completion of reaction, the product was extracted with CH 2 Cl 2 (3 15 mL), the organic layer was dried with Na 2 SO 4 and removal of the solvent obtained octyloctanoate in 98percent yield (0.953 g) as colorless liquid. The product was confirmed by GC–MS as well as by NMR.

Reference： [1] Synthetic Communications, 2018, vol. 48, # 13, p. 1663 - 1670

6
[ 104-55-2 ]
[ 104-53-0 ]
[ 122-97-4 ]
[ 104-65-4 ]
[ 33795-14-1 ]
[ 103-41-3 ]
[ 621-82-9 ]
[ 54518-01-3 ]

Reference： [1] Journal of Chemistry, 2018, vol. 2018,

7
[ 104-55-2 ]
[ 104-53-0 ]
[ 122-97-4 ]
[ 104-65-4 ]
[ 104-54-1 ]
[ 33795-14-1 ]
[ 103-41-3 ]
[ 621-82-9 ]
[ 54518-01-3 ]

Reference： [1] Journal of Chemistry, 2018, vol. 2018,

8
[ 104-55-2 ]
[ 67-63-0 ]
[ 104-53-0 ]
[ 104-65-4 ]
[ 104-54-1 ]
[ 33795-14-1 ]
[ 103-41-3 ]
[ 621-82-9 ]
[ 54518-01-3 ]

Reference： [1] ChemCatChem, 2014, vol. 6, # 11, p. 3246 - 3253

9
[ 104-55-2 ]
[ 67-63-0 ]
[ 104-53-0 ]
[ 122-97-4 ]
[ 104-65-4 ]
[ 104-54-1 ]
[ 33795-14-1 ]
[ 103-41-3 ]
[ 621-82-9 ]
[ 54518-01-3 ]

Reference： [1] ChemCatChem, 2014, vol. 6, # 11, p. 3246 - 3253

10
[ 104-53-0 ]
[ 928-49-4 ]
[ 29898-25-7 ]

Reference： [1] Journal of the American Chemical Society, 2003, vol. 125, # 21, p. 6372 - 6373

11
[ 104-53-0 ]
[ 558-37-2 ]
[ 928-49-4 ]
[ 29898-25-7 ]
[ 5054-71-7 ]

Reference： [1] Synlett, 2009, # 18, p. 2939 - 2942

12
[ 64-17-5 ]
[ 104-55-2 ]
[ 104-53-0 ]
[ 122-97-4 ]
[ 104-54-1 ]
[ 7148-78-9 ]

Reference： [1] Dalton Transactions, 2008, # 19, p. 2542 - 2548

13
[ 64-17-5 ]
[ 104-55-2 ]
[ 104-53-0 ]
[ 1476-07-9 ]
[ 7148-78-9 ]

Reference： [1] Organic Process Research and Development, 2017, vol. 21, # 9, p. 1311 - 1319

14
[ 211675-73-9 ]
[ 104-53-0 ]
[ 701-34-8 ]
[ 213264-51-8 ]

Reference： [1] Tetrahedron, 2001, vol. 57, # 35, p. 7481 - 7486

15
[ 104-53-0 ]
[ 1227382-48-0 ]
[ 127180-75-0 ]

Reference： [1] Journal of Organic Chemistry, 2016, vol. 81, # 3, p. 1251 - 1255
[2] Journal of Organic Chemistry, 2016, vol. 81, # 3, p. 1251 - 1255

16
[ 104-53-0 ]
[ 127180-75-0 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 36, p. 11683 - 11687[2] Angew. Chem., 2018, vol. 130, # 36, p. 11857 - 11861,5

17
[ 104-53-0 ]
[ 141403-49-8 ]

Reference： [1] Tetrahedron, 2007, vol. 63, # 39, p. 9758 - 9763

18
[ 104-53-0 ]
[ 203854-62-0 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13829 - 13832[2] Angew. Chem., 2018, vol. 130, # 42, p. 14025 - 14028,4

[ 104-53-0 ] Synthesis Path-Downstream 1~32

1
[ 104-53-0 ]
[ 3337-62-0 ]
[ 39687-95-1 ]
[2-(3,5-Dibromo-4-hydroxy-benzoylamino)-4-phenyl-butyrylamino]-acetic acid methyl ester [ No CAS ]

Reference： [1]Angewandte Chemie,1996,vol. 108,p. 689 - 691

2
[ 104-53-0 ]
[ 74472-22-3 ]
tert-Butyl-((2S,4S,6R)-2,6-diphenethyl-[1,3]dioxan-4-ylmethyl)-dimethyl-silane [ No CAS ]

Reference： [1]Chemistry Letters,1997,p. 385 - 386

3
[ 104-53-0 ]
[ 699-90-1 ]
[ 676-58-4 ]
[ 163625-26-1 ]
3-Fluoro-2-methyl-N-[1-(2-oxo-propylcarbamoyl)-3-phenyl-propyl]-benzamide [ No CAS ]

Reference： [1]Tetrahedron Letters,1998,vol. 39,p. 6993 - 6996

4
[ 104-53-0 ]
[ 1779-58-4 ]
[ 26429-96-9 ]
[ 26429-97-0 ]

Reference： [1]Tetrahedron,2000,vol. 56,p. 7893 - 7902

5
[ 104-53-0 ]
[ 59159-39-6 ]
[ 131619-26-6 ]
[ 131619-25-5 ]

Reference： [1]Tetrahedron,2000,vol. 56,p. 7893 - 7902

6
[ 104-53-0 ]
[ 25177-85-9 ]
[ 119072-54-7 ]
[ 146651-75-4 ]
<i>N</i>-(2,6-dimethyl-phenyl)-2-(2-indan-2-yl-benzoimidazol-1-yl)-4-phenyl-butyramide [ No CAS ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 4959 - 4962

7
[ 104-53-0 ]
[ 928-49-4 ]
[ 29898-25-7 ]

Reference： [1]Journal of the American Chemical Society,2003,vol. 125,p. 6372 - 6373

8
[ 104-53-0 ]
[ 61439-59-6 ]
4-(benzyloxy)phenethyl 3-phenylpropanoate [ No CAS ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 5915 - 5925

9
[ 104-53-0 ]
(CH₃)3Al [ No CAS ]
[ 1012-05-1 ]

Reference： [1]Chemistry - A European Journal,2002,vol. 8,p. 439 - 450

10
[ 104-53-0 ]
(CH₃)3Al [ No CAS ]
[ 29678-81-7 ]

Reference： [1]Angewandte Chemie - International Edition in English,2002,vol. 41,p. 861 - 863

11
[ 104-53-0 ]
sodium-<pentacyano-ammine-ferrate(II)> [ No CAS ]
[ 29678-81-7 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1989,vol. 37,p. 280 - 283

12
[ 104-53-0 ]
sodium-<pentacyano-ammine-ferrate(II)> [ No CAS ]
[ 76547-98-3 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1989,vol. 37,p. 280 - 283

13
[ 104-53-0 ]
[ 74-90-8 ]
[ 17672-22-9 ]
[ 220184-54-3 ]

Reference： [1]Patent: US6339159,2002,B1 .Location in patent: Example 2

14
[ 104-53-0 ]
[ 1197-58-6 ]
[ 109-85-3 ]
[ 18591-57-6 ]
[ 1033514-10-1 ]

Reference： [1]Tetrahedron Letters,2008,vol. 49,p. 3208 - 3211

15
[ 104-53-0 ]
[ 603-81-6 ]
[ 201411-99-6 ]

Reference： [1]Chemical Research in Toxicology,2008,vol. 21,p. 472 - 482

16
[ 104-53-0 ]
[ 558-37-2 ]
[ 928-49-4 ]
[ 29898-25-7 ]
[ 5054-71-7 ]
6,6-dimethyl-1-phenyl-3-heptanone [ No CAS ]

Reference： [1]Synlett,2009,p. 2939 - 2942

17
[ 104-53-0 ]
[ 42826-42-6 ]
[ 1236123-63-9 ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 10248 - 10250

18
[ 104-53-0 ]
[ 7724-12-1 ]
[ 934270-90-3 ]

Reference： [1]Chemistry - An Asian Journal,2011,vol. 6,p. 1800 - 1810

19
[ 104-53-0 ]
[ 84418-43-9 ]
[ 762-72-1 ]
(S)-(9H-fluoren-9-ylmethyl (1-phenylhex-5-en-3yl)but-3-en-1-yl) carbamate [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2013,vol. 52,p. 2573 - 2576
Angew. Chem.,2013,vol. 125,p. 2633 - 2636,4

20
[ 104-53-0 ]
[ 7478-69-5 ]
C₄₅H₅₂N₄ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 9481 - 9484

21
[ 1121-60-4 ]
[ 104-53-0 ]
[ 1609525-98-5 ]
[ 1609525-99-6 ]
[ 90-63-1 ]

Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 7539 - 7542

22
[ 104-53-0 ]
[ 223796-20-1 ]
1-(3-phenylpropyl)-4-(pyridin-3-yl)-1,4-diazepane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With sodium tris(acetoxy)borohydride; In 1,2-dichloro-ethane; at 20.0℃;	General procedure: 3.2.28 1-(3-Phenylpropyl)-4-(pyridin-3-yl)-1,4-diazepane (32) Compound 32 was prepared as described for 28 from a mixture of <strong>[223796-20-1]1-(pyridin-3-yl)-1,4-diazepane</strong> (100 mg, 0.56 mmol), 3-phenylpropanal (82 muL, 0.56 mmol, 90%), and NaBH(OAc)3 (178 mg, 0.84 mmol) yielding the product as an orange oil (121 mg, 73%). 1H NMR (CDCl3, 400 MHz) delta 8.12 (d, 1H, J = 2.9 Hz), 7.92 (dd, 1H, J = 4.6, 1.3 Hz), 7.29-7.25 (m, 3H), 7.20-7.14 (m, 3H), 7.09 (ddd, 1H, J = 8.5, 4.6, 0.7 Hz), 6.93 (ddd, 1H, J = 8.6, 3.1, 1.3 Hz), 3.56 (t, 2H, J = 4.9 Hz), 3.50 (t, 2H, J = 6.3 Hz), 2.80-2.77 (m, 2H), 2.66-2.59 (m, 4H), 2.52 (t, 2H, J = 7.4 Hz), 2.01-1.96 (m, 2H), 1.81 (p, 2H, J = 7.5 Hz). 13C NMR (CDCl3, 101 MHz) delta 144.99, 142.16, 137.31, 134.48, 128.53 (2C), 128.47 (2C), 125.94, 123.73, 117.92, 57.23, 55.07, 54.54, 48.64, 47.86, 33.63, 29.12, 27.45. 1-(3-Phenylpropyl)-4-(pyridin-3-yl)-1,4-diazepane oxalate. The free amine of 32 (121 mg, 0.41 mmol) was converted into the oxalate salt as described under the general procedure affording a yellow solid (55 mg, 35%). Mp: 59.3-60.3 C. 1H NMR (D2O, 400 MHz) delta 8.13 (d, 1H, J = 2.9 Hz), 8.07 (d, 1H, J = 5.2 Hz), 7.88 (ddd, 1H, J = 9.1, 2.9, 1.0 Hz), 7.82 (dd, 1H, J = 9.0, 5.3 Hz), 7.40-7.37 (m, 2H), 7.32-7.28 (m, 3H), 3.89 (t, 2H, J = 4.7 Hz), 3.68-3.56 (m, 4H), 3.50-3.25 (m, 2H), 3.22-3.18 (m, 2H), 2.75 (t, 2H, J = 7.3 Hz), 2.33-2.27 (m, 2H), 2.16-2.08 (m, 2H). 13C NMR (D2O, 101 MHz) delta 168.27 (2C), 146.92, 140.37, 128.79 (2C), 128.58 (2C), 128.50, 127.55, 127.16, 126.57, 124.21, 56.08, 54.04, 53.59, 46.51, 43.18, 31.71, 25.31, 23.47.; 3.2.24. 1-(6-Bromopyridin-3-yl)-4-(3-phenylpropyl)-1,4-diazepane(28); A solution of 58 (598 mg, 1.68 mmol) and TFA (2.58 mL,33.7 mmol) in DCM (20 mL) was stirred at rt for 16 h. The reaction mixture was evaporated in vacuo. The residue was added aq NaOHsolution (4 M, 20 mL) and extracted with DCM (3 100 mL). The combined organic phases were dried (MgSO4), filtered, and evaporatedin vacuo giving 1-(6-bromopyridin-3-yl)-1,4-diazepane as ayellow oil (274 mg, 64%) that crystallizes over time. To a solution 1-(6-bromopyridin-3-yl)-1,4-diazepane (274 mg, 1.07 mmol) and phenylpropanal (157 mL,1.07 mmol, 90%) in dry DCE (10 mL) was added freshly grinded NaBH(OAc)3 (340 mg, 1.61 mmol). The reaction mixture was stirred overnight at rt. Sat. aq NaHCO3 solution (10 mL) was added to thereaction mixture that was extracted with DCM (2 5 mL). The combined organic phases were washed with sat. aq NaHCO3 solution (10 mL), dried (MgSO4), filtered, and evaporated in vacuo. Purification by DCVC (DCM:MeOH:NH3/100:0:0 to 97.5:2.25:0.25) afforded the product as a yellow oil (362 mg, 90%).

Reference： [1]European Journal of Medicinal Chemistry,2015,vol. 102,p. 425 - 444

23
[ 104-53-0 ]
[ 7579-20-6 ]
[ 1461603-23-5 ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 1357 - 1369

24
[ 104-53-0 ]
[ 7579-20-6 ]
[ 1461601-38-6 ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 1357 - 1369

25
[ 104-53-0 ]
[ 39549-79-6 ]
7-methyl-2-phenethylquinazolin-4(3H)-one [ No CAS ]

Reference： [1]RSC Advances,2016,vol. 6,p. 43950 - 43953

26
[ 104-53-0 ]
[ 31930-18-4 ]
C₁₆H₁₃N₃O₃ [ No CAS ]
C₁₆H₁₅N₃O₃ [ No CAS ]

Reference： [1]RSC Advances,2016,vol. 6,p. 43950 - 43953

27
[ 104-53-0 ]
[ 51655-39-1 ]
5,6-dimethoxy-2-phenethyl-1H-indole-3-carbonitrile [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2016,vol. 81,p. 9530 - 9538

28
[ 104-53-0 ]
[ 120277-39-6 ]
(5E)-1-phenyl-6-(pyridin-3-yl)-5-hexen-3-one [ No CAS ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 724 - 727

29
[ 104-53-0 ]
[ 51114-94-4 ]
(Z)-6-phenylhex-3-enoic acid [ No CAS ]
[ 1016225-28-7 ]

Yield	Reaction Conditions	Operation in experiment
62%		General procedure: The general procedure and characterization of 3 are also presented in ref. 17 of the text: To an ice-cold suspension of 2a (432 mg, 1.01 mmol, 2 equiv) in THF (5 mL) was added NaHMDS (1.0 M in THF, 1.0 mL, 1.0 mmol, 2 equiv). The mixture was stirred at 0 °C for 1 h and the resulting reddish-orange mixture was cooled to?95 ~ ?90 °C (abbreviated as ?90 °C) (realized by making a slushy mixture of hexane and liquid N2). A solutionof aldehyde 1 (67 mg, 0.50 mmol, 1 equiv) in THF (1.5 mL) was added to the mixture dropwise. After 1 h, the mixture was warmed to 0 °C over 2 h before addition of saturated NH4Cl. The resulting mixture was extracted with Et2O three times. The combined extracts were dried over MgSO4 and concentrated to afford a residue, which was purified by chromatography on silica gel (hexane/EtOAc) to give olefin 3 (66 mg, 63percent):

Reference： [1]Synlett,2019,vol. 30,p. 333 - 337

30
[ 104-53-0 ]
[ 557-93-7 ]
[ 29898-25-7 ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 6864 - 6868

31
[ 104-53-0 ]
[ 2518-24-3 ]
C₁₇H₁₄N₂O₂ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019

32
[ 104-53-0 ]
[ 2518-24-3 ]
4-(3-phenylpropylamino)isoindoline-1,3-dione [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019

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Ghs Precautionary Statements

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P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
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Code	Phrase
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
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
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
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

[ CAS No. 104-53-0 ]

Quality Control of [ 104-53-0 ]

Related Doc. of [ 104-53-0 ]

Product Details of [ 104-53-0 ]

Calculated chemistry of of [ 104-53-0 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 104-53-0 ]

Application In Synthesis of [ 104-53-0 ]

[ 104-53-0 ] Synthesis Path-Upstream 1~18

[ 104-53-0 ] Synthesis Path-Downstream 1~32

Related Functional Groups of [ 104-53-0 ]

Aryls

Aldehydes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 104-53-0 ]