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Methyl 4-cyanobenzoate

Methyl 4-cyanobenzoate structure

CAS No:
1129-35-7
Formula:
C9H7NO2
Chemical Name:
Methyl 4-cyanobenzoate
Synonyms:
Benzoic acid,4-cyano-,methyl ester;Benzoic acid,p-cyano-,methyl ester;Methyl p-cyanobenzoate;Methyl 4-cyanobenzoate;p-Cyanobenzoic acid methyl ester;4-(Methoxycarbonyl)benzonitrile;4-cyanobenzoic acid methyl ester
Categories:
Pharmaceutical Intermediates > Antivirals

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Methyl 4-cyanobenzoate Basic Attributes

Molecular Weight：

161.16

Exact Mass：

161.16

BRN：

1866980

EC Number：

214-443-4

UNII：

F8FMS7O8XG

DSSTox ID：

DTXSID9022150

HScode：

2926909090

Characteristics

PSA：

50.1

XLogP3：

Appearance：

White to off-white Crystalline Powder

Density：

1.2±0.1 g/cm3

Melting Point：

62 °C

Boiling Point：

142-144 °C @ Press: 12 Torr

Flash Point：

142-144°C/12mm

Refractive Index：

1.535

Water Solubility：

Insoluble in water. soluble in chloroform and ethyl acetate.

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3439

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

22-24/25-60-36/37-26-9

Hazard note：

Harmful

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, P501

Hazard Statements：

H301

GHS Classification：

|Danger|H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 8 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:161.16
XLogP3:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:161.047678466
Monoisotopic Mass:161.047678466
Topological Polar Surface Area:50.1
Heavy Atom Count:12
Complexity:208
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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