[ CAS No. 555-96-4 ]

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Quality Control of [ 555-96-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 555-96-4 ]

Product Details of [ 555-96-4 ]

CAS No. :	555-96-4	MDL No. :	MFCD00869518
Formula :	C₇H₁₀N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	122.17	Pubchem ID :	-
Synonyms :

Safety of [ 555-96-4 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 555-96-4 ]

* 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 [ 555-96-4 ]
Downstream synthetic route of [ 555-96-4 ]

[ 555-96-4 ] Synthesis Path-Upstream 1~1

1
[ 27996-87-8 ]
[ 555-96-4 ]
[ 23856-20-4 ]

Reference： [1] Organic Process Research and Development, 2011, vol. 15, # 3, p. 565 - 569

[ 555-96-4 ] Synthesis Path-Downstream 1~47

1
[ 19788-35-3 ]
[ 555-96-4 ]
[ 59-63-2 ]

Reference： [1]GARDNER; WENIS; LEE [Journal of medicinal and pharmaceutical chemistry, 1960, vol. 2, p. 133 - 145]
[2]Current Patent Assignee: ROCHE HOLDING AG - US2908688, 1958, A

2
[ 1123-49-5 ]
[ 555-96-4 ]
[ 100193-74-6 ]

Yield	Reaction Conditions	Operation in experiment
	With ethanol

Reference： [1]Musante; Stener [Gazzetta Chimica Italiana, 1959, vol. 89, p. 1579,1594]

3
[ 77-25-8 ]
[ 555-96-4 ]
4,4-diethyl-1-benzyl-pyrazolidine-3,5-dione [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1953,vol. 36,p. 75,79, 81

4
[ 596-75-8 ]
[ 555-96-4 ]
1-benzyl-4,4-dibutyl-pyrazolidine-3,5-dione [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1953,vol. 36,p. 75,79, 81

5
[ 1540-29-0 ]
[ 555-96-4 ]
2-benzyl-4-butyl-5-methyl-1,2-dihydro-pyrazol-3-one [ No CAS ]

Reference： [1]Vestnik Moskovskogo Universiteta,1959,vol. 14,p. 225,227
Chem.Abstr.,1959,p. 21893

6
[ 603-11-2 ]
[ 555-96-4 ]
2-benzyl-5-nitro-2,3-dihydro-phthalazine-1,4-dione [ No CAS ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1937,vol. <2> 148,p. 135,152

7
[ 1004-96-2 ]
[ 555-96-4 ]
[ 1085-32-1 ]

Reference： [1]Journal of medicinal and pharmaceutical chemistry,1962,vol. 5,p. 503 - 513

8
[ 63366-79-0 ]
[ 555-96-4 ]
[ 1085-32-1 ]

Reference： [1]Gazzetta Chimica Italiana,1961,vol. 91,p. 1461 - 1474

9
[ 628-36-4 ]
[ 555-96-4 ]
[ 16120-71-1 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1969,vol. 311,p. 9 - 14

10
[ 23583-21-3 ]
[ 555-96-4 ]
1-(3-Benzylamino-propionyl)-2-benzyl-hydrazin [ No CAS ]

Reference： [1]Archiv der Pharmazie und Berichte der Deutschen Pharmazeutischen Gesellschaft,1963,vol. 296,p. 257 - 261

11
[ 14527-26-5 ]
[ 555-96-4 ]
[ 46114-72-1 ]

Reference： [1]Journal of Medicinal Chemistry,1967,vol. 10,p. 391 - 400

12
[ 75358-89-3 ]
[ 555-96-4 ]
[ 93616-73-0 ]
[ 93616-70-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,1984,vol. 21,p. 961 - 964

13
[ 3511-34-0 ]
[ 555-96-4 ]
[ 79966-38-4 ]

Yield	Reaction Conditions	Operation in experiment
90%	In ethanol for 2h; Heating;

Reference： [1]Deshayes, Christian; Chabannet, Michel; Gelin, Suzanne [Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 1057 - 1059]

14
[ 36106-47-5 ]
[ 555-96-4 ]
[ 93616-72-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1984,vol. 21,p. 961 - 964

15
[ 2051-95-8 ]
[ 555-96-4 ]
[ 87769-64-0 ]

Reference： [1]Journal of Heterocyclic Chemistry,1983,vol. 20,p. 1473 - 1476

16
[ 653-35-0 ]
[ 555-96-4 ]
[ 96892-93-2 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 113 - 116
Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 124 - 127

17
[ 7554-12-3 ]
[ 555-96-4 ]
[ 17605-40-2 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol for 8h; Heating;

Reference： [1]Baumanis, E. A.; Kalninya, L. E.; Stradinya, L. K.; Rotberg, Yu. T. [Pharmaceutical Chemistry Journal, 1981, vol. 15, # 8, p. 587 - 590][Khimiko-Farmatsevticheskii Zhurnal, 1981, vol. 15, # 8, p. 71 - 75]

18
[ 28786-90-5 ]
[ 555-96-4 ]
[ 3528-49-2 ]

Yield	Reaction Conditions	Operation in experiment
28%	With potassium hydroxide In methanol r.t. overnight, reflux 5 h;

Reference： [1]Ege, Guenter; Franz, Hermann [Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 1267 - 1273]

19
[ 818-38-2 ]
[ 555-96-4 ]
[ 80035-66-1 ]

Reference： [1]Pharmaceutical Chemistry Journal,1981,vol. 15,p. 587 - 590
Khimiko-Farmatsevticheskii Zhurnal,1981,vol. 15,p. 71 - 75

20
[ 6587-24-2 ]
[ 555-96-4 ]
[ 3839-22-3 ]
[ 93616-63-8 ]

Reference： [1]Journal of Heterocyclic Chemistry,1984,vol. 21,p. 961 - 964

21
[ 65112-88-1 ]
[ 555-96-4 ]
3,5-dihydro-2-benzyl-1H-pyrazolo<3,4-c>quinoline-1,4-(2H)-dione [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 2239 - 2243

22
[ 18928-91-1 ]
[ 555-96-4 ]
[ 291773-88-1 ]

Yield	Reaction Conditions	Operation in experiment
63%	Stage #1: Benzylhydrazine With ethanol; sodium at 20℃; for 1h; Stage #2: diethyl 2-cyclopentylmalonate In chlorobenzene for 12h; Heating;

Reference： [1]Le Bourdonnec, Bertrand; Meulon, Emmanuelle; Yous, Saïd; Goossens, Jean-François; Houssin, Raymond; Hénichart, Jean-Pierre [Journal of Medicinal Chemistry, 2000, vol. 43, # 14, p. 2685 - 2697]

23
[ 1593-08-4 ]
[ 555-96-4 ]
[ 497963-50-5 ]

Reference： [1]Mendeleev Communications,2002,vol. 12,p. 68 - 70
[2]Russian Chemical Bulletin,2003,vol. 52,p. 2175 - 2184

24
[ 555-96-4 ]
[ 56156-22-0 ]

Reference： [1]Schmidt et al. [Helvetica Chimica Acta, 1959, vol. 42, p. 349,358]

25
[ 4687-37-0 ]
[ 555-96-4 ]
3-{3-[N-(2-(3,4-Dimethoxyphenyl)-ethyl)-amino]-propyloxy}-2-benzyl-5-(3,4-dimethoxyphenyl)-pyrazole [ No CAS ]
5-(3,4-dimethoxyphenyl)-2-benzylpyrazolin-3-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol;	A) 6.6 g of <strong>[4687-37-0]ethyl 3,4-dimethoxybenzoylacetate</strong> were suspended in ethanol, and 3.5 g of benzylhydrazine were added dropwise with ice cooling over the course of 1.5 hours. The reaction mixture was stirred at room temperature for 12 hours. Then the precipitated product was filtered out and washed first with ethanol and then with tert-butyl methyl ether. 4.36 g of 5-(3,4-dimethoxyphenyl)-2-benzylpyrazolin-3-one were obtained. Melting point: 164-166 C.

Reference： [1]Patent: US5547967,1996,A

26
[ 20570-96-1 ]
[ 555-96-4 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In diethyl ether; at 20℃; for 2h;	An excess of K2CO3 (7.5 g) was added to a solution of <strong>[20570-96-1]benzylhydrazine dihydrochloride</strong> (7.00 g, 35.9 mmol) in Et2O (100 mL). The mixture was stirred at ambient temperature for 2 hrs and the reaction was quenched with water (20 mL). The organic layer was washed with water and brine and dried with anhydrous Na2SO4, then filtered and concentrated in vacuo to yield benzylhydrazine Compound 1d (4.17 g, 34.2 mmol).

Reference： [1]Patent: US2006/223798,2006,A1 .Location in patent: Page/Page column 46

27
[ 1073-62-7 ]
[ 555-96-4 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; at 0℃; for 1h;	Intermediate 27: N-Benzyl-hydrazinecarboxylic acid tert-butyl ester A solution of di-tert-butyl dicarbonate (11.3 g, 51.3 mmol) in tetrahydrofuran (40 mL) was added dropwise over 1 h to a cooled (0 C.) solution of benzylhydrazine (prepared by the neutralization of <strong>[1073-62-7]benzylhydrazine hydrochloride</strong> [10.00 g, 51.3 mmol] with saturated aqueous sodium carbonate [10 mL)) in methanol. The reaction mixture was stirred at 0 C. for 1 h and then the solvent was evaporated. The resulting colorless oil was purified by column chromatography, eluding with 20-40% ethyl acetate/hexanes, to give N-benzyl-hydrazinecarboxylic acid tert-butyl ester (3.60 g, 32%) as a colorless oil.
	basic conditions;	l-Benzyl-3-(4-chlorophenyl)-lH-pyrazol-5 -amine; The beta-ketonitrile, prepared above, 3-(4-chlorophenyl)-3-oxopropanenitrile (177 mg, 1 mmol), was dissolved in abs. ethanol (1 mL). To this solution was added benzyl hydrazine (146, 1.2 mmol, prepared by free basing commercial <strong>[1073-62-7]benzylhydrazine hydrochloride</strong>). The reaction mixture was heated in a sealed tube to 1000C for Ih, and the reaction was cooled to room temperature. Water (2 mL) was added dropwise to precipitate the heterocyclic product as a solid. This material was collected on a fritted glass funnel, washed with water, then dried overnight under high vacuum to provide 238.8 mg, 85% yield of a fluffy powder.

Reference： [1]Organic Letters,2012,vol. 14,p. 4906 - 4909,4
[2]Patent: US2007/49632,2007,A1 .Location in patent: Page/Page column 25
[3]Patent: WO2009/45761,2009,A1 .Location in patent: Page/Page column 64
[4]Journal of Organic Chemistry,2018,vol. 83,p. 5438 - 5449

28
[ 5926-51-2 ]
[ 555-96-4 ]
[ 957133-21-0 ]
[ 957133-23-2 ]

Yield	Reaction Conditions	Operation in experiment
	In water; at 100℃;	EXAMPLE 6; Step A:; Compound 17.1a' (3.0 g, 16.95 mmol) and benzylhydrazine (3.47 g, 17.8 mmol) in water (20 ml_) was stirred and heated at 100 0C overnight. The mixture was cooled to room temperature and filtered to collect the solid as a mixture of compound 17.1a and compound 17.1b (4.0 g).

Reference： [1]Patent: WO2009/32277,2009,A1 .Location in patent: Page/Page column 409; 417-418
[2]ACS Medicinal Chemistry Letters,2010,vol. 1,p. 184 - 187

29
[ CAS Unavailable ]
[ 101250-48-0 ]
[ 555-96-4 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
85%	Stage #1: trimethoxonium tetrafluoroborate; (S)-5-benzylmorpholin-3-one In dichloromethane at 20℃; for 12h; Stage #2: Benzylhydrazine In dichloromethane for 12h; Stage #3: With trimethyl orthoformate for 12h; Reflux;

Reference： [1]Location in patent: experimental part Enders, Dieter; Han, Jianwei [Synthesis, 2008, # 23, p. 3864 - 3868]

30
[ 2469-99-0 ]
[ 555-96-4 ]
[ 1134-82-3 ]

Yield	Reaction Conditions	Operation in experiment
45%		To (phenylmethyl)hydrazine (100g, 0.513mol) in 220ml of H2O at 70 0C was added 3-oxobutanenitrile sodium salt (48.62g, 0.463mol) in one portion, and then 110 ml of H2O and 177ml of the cone. HCI . The reaction mixture was heated at 105 0C for 30mins. LC/MS showed product. The reaction mixture was cooled to rt, then chilled in ice-water bath, and pH was adjusted to 6 using 50%w NaOH. A waxy <n="37"/>solid was collected. To this solid was added EtOAc (50ml) and hexane (100ml). The resulting solution was cooled at -20 0C to give 12.Og solid (14% yield). The mother liquid was concentrated and purified by silica gel column (3/10/0.5(v/v/v)=EtOAc/ DCIWMeOH) to give 38.6g of 2a as a solid (45%).
	With acetic acid; In ethanol;Reflux;	General procedure: In a 250 mL RBF, 3-aminobut-2-enenitrile (2.0 g, 0.24 mole) was added to a stirred solution of cyclohexyl hydrazine hydrochloride (4.0 g, 0.026 mole) and acetic acid (0.1 mL) in ethanol (60 mL). The reaction was refluxed for 6 h. Crude was evaporated and loaded on column to elute out product at 40% ethyl acetate in hexane. (1.74 g, 40%)

Reference： [1]Patent: WO2009/32652,2009,A1 .Location in patent: Page/Page column 9; 35-36
[2]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29,p. 791 - 796

31
[ 2469-99-0 ]
[ 555-96-4 ]
C₁₁H₁₅N₃ [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2009,vol. 46,p. 909 - 913

32
[ 570-08-1 ]
[ 555-96-4 ]
[ 21272-31-1 ]

Yield	Reaction Conditions	Operation in experiment
35%	With acetic acid; at 95℃; for 3h;	Acetyldiethyl malonate A.d.2 (100 mg 0.49 mmol) is placed in cone, acetic acid (0.5 mL) and combined with benzylhydrazine A.e.1 (97 mg, 0.49 mmol). The mixture is stirred for 3 h at 95C. Then the solvent is removed and carboxylic acid ester A*.39 (45 mg, 35 %; HPLC-MS: MS(M+H)+ = 261 ; tRel = 0.39 min; method LCMSBAS1 ) is obtained.
35%	With acetic acid; at 95℃; for 3h;	Acetyldiethyl malonate A.d.2 (100 mg 0.49 mmol) is placed in cone, acetic acid (0.5 ml.) and combined with benzylhydrazine A.e.1 (97 mg, 0.49 mmol). The mixture is stirred for 3 h at 95C. Then the solvent is removed and carboxylic acid ester A46 (45 mg, 35 %; HPLC-MS: MS(M+H)+ = 261 ; tRet= 0.39 min; method LCMSBAS1) is obtained.
35%	With acetic acid; at 95℃; for 3h;	Method of Synthesising A.39 and A.40Acetyldiethyl malonate A.d.2 (100 mg 0.49 mmol) is placed in conc. acetic acid (0.5 mL) and combined with benzylhydrazine A.e.1 (97 mg, 0.49 mmol). The mixture is stirred for 3 h at 95 C. Then the solvent is removed and carboxylic acid ester A.39 (45 mg, 35%; HPLC-MS: MS (M+H)+=261; tRet.=0.39 min; method LCMSBAS1) is obtained.Carboxylic acid ester A.39 (22 mg, 0.09 mmol) is placed in THF (0.3 mL) and combined with Cs2CO3 (30 mg, 0.09 mmol). After 15 min at 20 C. MeI (5 muL, 0.09 mmol) is added and the mixture is stirred for a further 16 h at 20 C. After elimination of the solvent carboxylic acid ester A.40 (15 mg, 65%; HPLC-MS: MS (M+H)+=275; tRet.=1.24 min; method LCMSBAS1) is obtained.Carboxylic acid ester A.40 (35 mg, 0.13 mmol) is placed in THF (0.6 mL), combined with NaOH (0.5 mL, 1 N) and stirred for 4 h at 50 C. The reaction mixture is combined with HCl (3 mL, 1 N) and DCM, the organic phase is separated off, extracted with HCl (2×5 mL, 1 N), dried, the solvent is eliminated in vacuo and carboxylic acid A.40 (31 mg, 99%; HPLC-MS: MS (M+H)+=247; tRet.=1.59 min; method FSUN) is obtained.

With acetic acid; at 95℃; for 3h;

Method for svnthesising A. Ii and A. Ij; A.11 A.1*j; Diethyl malonate derivative B.3a (100 mg, 0.495 mmol) and hydrazine B.4a (97 mg, 0.495 mmol) are suspended in 0.5 mL acetic acid and stirred for 3 h at 95C. The solvent is eliminated in vacuo and the crude product is purified by RP-chromatography (method prep. HPLC2; 20 % acetonitrile to 75 % in 10 min) and ethyl carboxylate A.l*i (HPLC- MS: tRet. = 1.77 min; MS(M+H)+ = 261; method FSUN) is obtained.

Reference： [1]Patent: WO2011/131741,2011,A1 .Location in patent: Page/Page column 66
[2]Patent: WO2011/144622,2011,A1 .Location in patent: Page/Page column 59-60
[3]Patent: US2012/94976,2012,A1 .Location in patent: Page/Page column 36-37
[4]Patent: WO2010/7114,2010,A2 .Location in patent: Page/Page column 109

33
[ 555-96-4 ]
[ 4640-66-8 ]
[ 309732-91-0 ]

Yield	Reaction Conditions	Operation in experiment
85%	In ethanol at 100℃; for 1h;	12 l-Benzyl-3-(4-chlorophenyl)-lH-pyrazol-5 -amine; The beta-ketonitrile, prepared above, 3-(4-chlorophenyl)-3-oxopropanenitrile (177 mg, 1 mmol), was dissolved in abs. ethanol (1 mL). To this solution was added benzyl hydrazine (146, 1.2 mmol, prepared by free basing commercial benzylhydrazine hydrochloride). The reaction mixture was heated in a sealed tube to 1000C for Ih, and the reaction was cooled to room temperature. Water (2 mL) was added dropwise to precipitate the heterocyclic product as a solid. This material was collected on a fritted glass funnel, washed with water, then dried overnight under high vacuum to provide 238.8 mg, 85% yield of a fluffy powder.
	With hydrogenchloride In ethanol; water at 100℃; for 4h;	5.1.3. General Procedure for the Preparation of 7d-r General procedure: To a mixture of appropriate β-ketonitrile (6a-c, 5.5mmol) and substituted hydrazine or hydrazine hydrochloride(6 mmol) in 20 mL of ethanol was added aqueous 2 M HCl(0.8 mL). The resulting solution was heated at 100 °C for 4h. After cooling to room temperature, the mixture was concentrated under reduced pressure. The residue was poured into ice water and basified with aqueous 10% NaOH. The resulting suspension was extracted with diethyl acetate (3 x20 mL). The combined organic layers were dried over Na2SO4 and then concentrated under reduced pressure to afford the title aminopyrazoles, which were purified by crystallization from ethanol.

Reference： [1]Current Patent Assignee: ROLFES HOLDINGS LIMITED - WO2009/45761, 2009, A1 Location in patent: Page/Page column 64
[2]Tabrizi, Mojgan Aghazadeh; Baraldi, Pier Giovanni; Baraldi, Stefania; Prencipe, Filippo; Preti, Delia; Saponaro, Giulia; Romagnoli, Romeo; Gessi, Stefania; Merighi, Stefania; Stefanelli, Angela; Fazzi, Debora; Borea, Pier Andrea; Maia, Rodolfo Couto; Romeiro, Nelilma C.; Fraga, Carlos A.M.; Barreiro, Eliezer J. [Medicinal Chemistry, 2015, vol. 11, # 4, p. 342 - 353]

34
[ 36122-35-7 ]
[ 555-96-4 ]
[ 957133-20-9 ]

Yield	Reaction Conditions	Operation in experiment
	With acetic acid; at 140℃; for 3h;sealed tube; microwave irradiation;	3-Phenylfuran-2,5-dione (2.00 g, 11.5 mmol), benzylhydrazine (3.36 g, 17.2 mmol) and acetic acid (2 mL) were heated to 140 0C for 3 h in a 20 mL heavy-walled sealed tube under microwave irradiation. Upon cooling, a white precipitate formed which was filtered and washed three times with hexane and DCM. The white solid was dried under reduced pressure to give the title compound (11.01 g). LCMS mlz = 279.2 [M+Eta]+; 1H NMR (400 MHz, DMSO-^6) delta ppm 5.13 (s, 2H), 7.00 (s, IH), 7.42-7.26 (m, 5H), 7.49-7.43 (m, 3H), 7.66-7.60 (m, 2 H).

Reference： [1]Patent: WO2010/77275,2010,A1 .Location in patent: Page/Page column 91

35
[ 6162-76-1 ]
[ 555-96-4 ]
[ 3528-51-6 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol Reflux;

Reference： [1]Location in patent: scheme or table Rimland, Joseph; Dunne, Angela; Hunjan, Suchete S.; Sasse, Rosemary; Uings, Iain; Montanari, Dino; Caivano, Matilde; Shah, Poonam; Standing, David; Gray, David; Brown, David; Cairns, William; Trump, Ryan; Smith, Paul W.; Bertheleme, Nicolas; D'Alessandro, Pier; Gul, Sheraz; Vimal, Mythily; Smith, David N.; Watson, Stephen P. [Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 7, p. 2340 - 2343]

36
[ 488-11-9 ]
[ 555-96-4 ]
[ 134965-39-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 3146 - 3149

37
[ 52670-38-9 ]
[ 32315-10-9 ]
[ 555-96-4 ]
[ 916507-73-8 ]

Yield	Reaction Conditions	Operation in experiment
74%	Stage #1: 2-ethynylaniline; bis(trichloromethyl) carbonate With triethylamine In dichloromethane at 10℃; for 1h; Stage #2: Benzylhydrazine In dichloromethane at 20℃; for 2h;	146.a A solution of 2-ethynylaniline (8.49g, 72mmol) and NEt3 (30.3mL, 217mmol) in DCM (5OmL) was added to a solution of bis-(trichloromethyl)carbonate (10.75g, 36mmol) in DCM (15OmL), keeping the reaction temperature below 10°C. The mixture was stirred at ambient temperature for Ih, cooled in an ice bath and a solution of benzylhydrazine (10.7Og, 88mmol) in DCM (5OmL) was added dropwise. The cooling bath was removed and the mixture was stirred at ambient temperature for 2h. The mixture was diluted with DCM (15OmL) and was EPO washed with saturated NaHCO3 solution (3 x 10OmL). The organic layer was separated and dried (MgSCU). Filtration and evaporation of the solvent gave the crude product which was purified by chromatography on silica gel with EtOAc-hexane (2:5) as eluant to afford the product (14.19g, 74%). 1H NMR (CDCl3) 9.59 (IH, s), 8.44 (IH, d), 7.44-7.33 (7H, m), 6.95 (IH, t), 4.81 (2H5 s), 3.64 (2H, s), 3.40 (IH, s).

Reference： [1]Current Patent Assignee: JAMES BLACK FOUNDATION - WO2006/129120, 2006, A2 Location in patent: Page/Page column 146

38
[ 27996-87-8 ]
[ 555-96-4 ]
[ 23856-20-4 ]

Reference： [1]Organic process research and development,2011,vol. 15,p. 565 - 569

39
[ 59997-51-2 ]
[ 555-96-4 ]
[ 866255-96-1 ]

Yield	Reaction Conditions	Operation in experiment
36%	In ethanol Reflux;

Reference： [1]Location in patent: scheme or table Rowbottom, Martin W.; Faraoni, Raffaella; Chao, Qi; Campbell, Brian T.; Lai, Andiliy G.; Setti, Eduardo; Ezawa, Maiko; Sprankle, Kelly G.; Abraham, Sunny; Tran, Lan; Struss, Brian; Gibney, Michael; Armstrong, Robert C.; Gunawardane, Ruwanthi N.; Nepomuceno, Ronald R.; Valenta, Ianina; Hua, Helen; Gardner, Michael F.; Cramer, Merryl D.; Gitnick, Dana; Insko, Darren E.; Apuy, Julius L.; Jones-Bolin, Susan; Ghose, Arup K.; Herbertz, Torsten; Ator, Mark A.; Dorsey, Bruce D.; Ruggeri, Bruce; Williams, Michael; Bhagwat, Shripad; James, Joyce; Holladay, Mark W. [Journal of Medicinal Chemistry, 2012, vol. 55, # 3, p. 1082 - 1105]

40
[ 26510-52-1 ]
[ 555-96-4 ]
[ 1467783-41-0 ]

Yield	Reaction Conditions	Operation in experiment
79%	at 0℃; for 0.5h;	stirring at 0 C, benzylhydrazine (1.22 g, 10.00 mmol) was added dropwise to ethyl 3-oxo-3-(2-pyridyl)propionate (2) (1.93 g, 10.00 mmol) and the mixture was stirred for 30 min at 0 C. The product 3b was filtered off, washed with cold Et2O and dried in vacuo, forming a colorless solid(2.01 g 79%), mp 184-185 C. 1H NMR (400 MHz, CDCl3): delta 3.81 (s, 2H, CH2), 4.96 (s, 2H,NCH2), 7.28 (m, 1H, Pyr 5-H), 7.29 (m, 1H, Ph 4-H), 7.35 (m, 2H, Ph 3,5-H), 7.40 (m, 2H, Ph2,6-H), 7.71 (m, 1H, Pyr 4-H), 7.95 (m, 1H, Pyr 3-H), 8.58 (m, 1H, Pyr 6-H) ppm. 13C NMR(100 MHz, CDCl3): delta 38.2 (C-4), 48.2 (CH2), 120.1 (Pyr C-3), 124.3 (Pyr C-5), 127.8 (Ph C-4),128.2 (Ph C-2,6), 128.6 (Ph C-3,5), 136.4 (Pyr C-4), 136.5 (Ph C-1), 149.4 (Pyr C-6), 150.1 (PyrC-2), 155.5 (C-3), 172.3 (C-5) ppm. 15N NMR (40 MHz, CDCl3): delta -189.8 (N-1), -73.8 (Pyr N-1), -47.6 (N-2) ppm. 1H NMR (500 MHz, DMSO-d6): delta 5.15 (s, 2H, CH2), 5.98 (s, 1H, 4-H),7.21 (m, 2H, Ph 2,6-H), 7.23 (m, 1H, Pyr 5-H), 7.25 (m, 1H, Ph 4-H), 7.32 (m, 2H, Ph 3,5-H),7.74 (m, 1H, Pyr 4-H), 7.84 (m, 1H, Pyr 3-H), 8.51 (m, 1H, Pyr 6-H), 11.30 (br s, 1H, OH) ppm.13C NMR (125 MHz, DMSO-d6): delta 49.7 (CH2), 84.5 (C-4), 118.6 (Pyr C-3), 122.3 (Pyr C-5), 127.1 (Ph C-2,6), 127.2 (Ph C-4), 128.4 (Ph C-3,5), 136.4 (Pyr C-4), 137.7 (Ph C-1), 149.0 (PyrC-6), 149.1 (C-3), 152.4 (Pyr C-2), 153.2 (C-5) ppm. 15N NMR (50 MHz, DMSO-d6): delta -189.7(N-1), -102.2 (N-2), -74.9 (Pyr N-1) ppm. MS: m/z (%): 251 (M+, 40), 104 (42), 91 (100), 78(29). Anal. Calcd for C15H13N3O (251.29): C, 71.70; H, 5.21; N, 16.72. Found: C, 71.35; H, 5.08;N, 16.40.

Reference： [1]ARKIVOC,2014,vol. 2014,p. 135 - 149

41
[ 70201-42-2 ]
[ 555-96-4 ]
[ 1590410-71-1 ]

Yield	Reaction Conditions	Operation in experiment
74%	In isopropyl alcohol; at 110℃; for 0.333333h;Microwave irradiation; Sealed tube;	[0796] The mixture of compound 1a (16 g, 60.4 mmol, 1 eq.), BnNHNH2 (15 g, 129.3 mmol, 2 eq.) in 100 mL of i-PrOH was sealed and heated by microwave at 110 C. for 20 min. TLC analysis (PE/EA=5/1) showed the reaction completed. The mixture was cooled to rt. The precipitate was filtered and washed with cool i-PrOH to give a light yellow solid Compound 2a. (16.5 g, 74% yield).
74%	In isopropyl alcohol; at 110℃; for 0.333333h;Microwave irradiation; Sealed tube;	The mixture of compound la (16 g, 60.4 mmol, 1 eq.), BnNHNH2 (15 g, 129.3 mmol, 2 eq.) in 100 mL of i-PrOH was sealed and heated by microwave at 110C for 20 mi TLC analysis (PE/EA=5/1) showed the reaction completed. The mixture was cooled to rt. The precipitate was filtered and washed with cool i-PrOH to give a light yellow solid Compound 2a. (16.5 g, 74% yield).

Reference： [1]Patent: US2014/94456,2014,A1 .Location in patent: Paragraph 0796
[2]Patent: WO2015/153683,2015,A1 .Location in patent: Paragraph 0574

42
[ 29681-98-9 ]
[ 555-96-4 ]
[ 1221503-85-0 ]

Yield	Reaction Conditions	Operation in experiment
88%	With triethylamine; trifluoroacetic acid; In isopropyl alcohol; at 80℃; for 1h;	General procedure: A mixture of 12a (12.6 g, 69.9 mmol), methylhydrazine (6.4 g,139 mmol), trifluoroacetic acid (10.7 mL, 144 mmol), and triethylamine (19.4 mL, 139 mmol) in 2-propanol (350 mL) was stirred at 80 C for 1 h, and then concentrated under reduced pressure. The residue was diluted with ethyl acetate, and washed with saturated NaHCO3 solution and brine. The organic layer was dried over anhydrous MgSO4 and concentrated under reduced pressure. The residuewas purified by column chromatography on silica gel with hexane/ethyl acetate as an eluent to give 13c (10.0 g, 75%). The compound 13b, 13e,f, 13h-o were prepared in a manner similar to that described for 13c. Yield (88 %). 1H NMR (300 MHz, CDCl3) δ 2.31 (3H, s), 5.22 (2H,s), 6.09 (1H, s), 6.94-7.07 (4H, m), 7.16-7.33 (5H, m).

Reference： [1]Bioorganic and Medicinal Chemistry,2014,vol. 22,p. 5428 - 5445

43
[ 51483-92-2 ]
[ 555-96-4 ]
2-(1-benzyl-1H-pyrazol-3-yl)-4-bromophenol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
48%	In ethanol at 100℃;	2-(1-Benzyl-1H-pyrazol-3-yl)-4-bromophenol (11c) 6-bromochromone (430 mg, 1.91mmol) andbenzylhydrazine(510 mg, 3.2 mmol) were dissolved inEtOH(5 mL). The mixture was stirred overnight at 100°C. Until the reaction was completed, and cooled to ambient temperature. The mixture was diluted with EtOAc, washed with water and brine and the combined organic layer dried over anhydrous MgSO4, concentrated under reduced pressure.The residue was purified by flash column chromatography on silica gel (ethyl acetate/hexanes = 1: 10) to afford11c(300 mg, 48%).1H NMR (600 MHz, CDCl3) δ 10.86 (s, 1H), 7.66 (d,J= 2.4 Hz, 1H), 7.42 (d,J= 2.5 Hz, 1H), 7.38 - 7.32 (m, 3H), 7.28 (dd,J= 8.7, 2.4 Hz, 1H), 7.25 - 7.23 (m, 2H), 6.91 (d,J= 8.7 Hz, 1H), 6.60 (d,J= 2.5 Hz, 1H), 5.30 (s, 2H).13C NMR (150 MHz, CDCl3) δ 154.9, 150.3, 135.6, 131.7, 130.7, 129.0, 128.7, 128.5, 127.8, 118.9, 118.7, 111.1, 102.9, 56.2.HRMS (EI): mass calculated for C16H13BrN2O [M+], 328.0211; found,328.0208.

Reference： [1]Yuan, Yue; Subedi, Lalita; Lim, Daesung; Jung, Jae-Kyung; Kim, Sun Yeou; Seo, Seung-Yong [Bioorganic and Medicinal Chemistry Letters, 2019, vol. 29, # 2, p. 329 - 333]

44
[ 5891-21-4 ]
[ 768-60-5 ]
[ 555-96-4 ]
8-benzyl-5-methyl-7-phenyl-1,8-diazabicyclo[3.2.1]oct-6-ene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%	With copper(I) oxide In dichloromethane at 50℃; for 24h; Inert atmosphere; Microwave irradiation; Schlenk technique; Glovebox;	General Experimental Procedure for the Synthesis of Products4 General procedure: In an oven-dried microwave vessel (10 mL) were introducedCu2O (36 mg, 0.25 mmol), hydrazine 1 (2.5 mmol), ketone 2a (1mmol), alkyne 3 (1.2 mmol), and DCM (4 mL). The vessel wasflushed with argon for 30 s, sealed, and introduced in a preheatedoil bath of 50 °C and stirred during 24 h. Afterwards, thereaction mixture was poured into 0.5 N NaOH solution (20 mL)and extracted with DCM (2 × 20 mL). The organic phases werecombined and dried over MgSO4·3H2O, filtered, and evaporatedin vacuo. The crude product was then purified by automatedcolumn chromatography on a 12 g Grace column with heptanes/EtOAc as eluting solvents.

Reference： [1]Van Beek, Wim E.; Weemaes, Karel; Herrebout, Wouter A.; Vande Velde, Christophe M. L.; Tehrani, Kourosch Abbaspour [Synlett, 2018, vol. 29, # 20, p. 2643 - 2647]

45
[ 14527-26-5 ]
[ 555-96-4 ]
C₈H₁₂N₄*H₂O₄S [ No CAS ]

Reference： [1]ACS Chemical Neuroscience,2018

46
[ 555-96-4 ]
[ 78755-94-9 ]
2-amino-N′-benzyl-6-fluorobenzohydrazide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at 20℃; for 15h;	General procedure for the synthesis of compounds 1, 2, 6-16and 18-39. General procedure: 1-10- Carbonyl diimidazole 43 (0.97 mmol; 1.5 eq) wasadded to a solution of 2-amino- 6-fluoro benzoic acid (0.65 mmol;1.0 eq) in tetrahydrofuran (7 ml) in a round-bottom flask equippedwith a stirring bar in dry conditions. The obtained mixture wasstirred for 24 h at room temperature and then the appropriatehydroxylamine 45a,b, amine 46a-k or hydrazine 47a-t was added(1.30 mmol; 2.0 eq) and the reaction mixture was stirred at roomtemperature for 16 h. At the end the mixture was quenched withsaturated aqueous sodium bicarbonate and the organic solutionwas extracted with ethyl acetate, washed with brine and dried overNa2SO4.After filtration and concentration, the crude material was purifiedby column chromatography on silica gel with a mixture ofdichloromethane/ethyl acetate in the opportune volumes to givethe expected products 1, 2, 6e16 and 18e37.Hydrochloride salts 38 and 39 were prepared by reacting a solutionof the hydrazides 20 or 21 (0.08 mmol, 1 eq) in ethanol(0.5 ml) with aqueous HCl 37% added dropwise. The mixture wasstirred for 30 min at room temperature and then the white precipitatewasseparated by filtration andwashed with cold ethanol toobtain the desired products.

Reference： [1]Consalvi, Sara; Venditti, Giulia; Zhu, Junhao; Boshoff, Helena I.; Arora, Kriti; De Logu, Alessandro; Ioerger, Thomas R.; Rubin, Eric J.; Biava, Mariangela; Poce, Giovanna [European Journal of Medicinal Chemistry, 2021, vol. 226]

47
[ 191353-21-6 ]
[ 555-96-4 ]
(Z)-1-benzyl-4-(2-(2-fluorophenyl)hydrazineylidene)-5-imino-4,5-dihydro-1H-pyrazol-3-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	In ethanol Reflux;

Reference： [1]Andersen, Jens B.; Givskov, Michael; Hultqvist, Louise D.; Jakobsen, Tim H.; Jansen, Charlotte U.; Nielsen, Thomas E.; Nilsson, Martin; Qvortrup, Katrine M.; Tolker-Nielsen, Tim; Uhd, Jesper [2021, vol. 12, # 11, p. 1868 - 1878]

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P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
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P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
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P272	Contaminated work clothing should not be allowed out of the workplace.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
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Response
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P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P332	IF SKIN irritation occurs:
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P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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.
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P370	In case of fire:
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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
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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
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P401
P402	Store in a dry place.
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P413
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P422
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Disposal
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Physical hazards
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H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
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H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
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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
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H351	Suspected of causing cancer
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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. 555-96-4 ]

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[ 555-96-4 ] Synthesis Path-Upstream 1~1

[ 555-96-4 ] Synthesis Path-Downstream 1~47

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