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Benzoic acid, 4-(cyanomethyl)-, methyl ester

Benzoic acid, 4-(cyanomethyl)-, methyl ester structure

CAS No:
76469-88-0
Formula:
C10H9NO2
Chemical Name:
Benzoic acid, 4-(cyanomethyl)-, methyl ester
Synonyms:
Benzoic acid,4-(cyanomethyl)-,methyl ester;p-Toluic acid,α-cyano-,methyl ester;Methyl 4-cyanomethylbenzoate;Methyl p-(cyanomethyl)benzoate;Methyl α-cyano-p-toluate;[p-(Methoxycarbonyl)phenyl]acetonitrile;4-Cyanomethylbenzoic acid methyl ester

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Benzoic acid, 4-(cyanomethyl)-, methyl ester Basic Attributes

Molecular Weight：

175.18400

Exact Mass：

175.18

EC Number：

616-338-2

DSSTox ID：

DTXSID00357248

Characteristics

PSA：

50.09000

XLogP3：

1.53928

Density：

1.141g/cm3

Melting Point：

60 °C

Boiling Point：

150-155 °C @ Press: 0.5 Torr

Flash Point：

145.9ºC

Refractive Index：

1.53

Safety Information

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26; S36

Marks：

GHS Classification：

|Warning|H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Computed Properties

Molecular Weight:175.18
XLogP3:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:175.063328530
Monoisotopic Mass:175.063328530
Topological Polar Surface Area:50.1
Heavy Atom Count:13
Complexity:220
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Methyl 4-(cyanomethyl)benzoate

CAS No.: 76469-88-0

Content: 99.00%

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Guide of Benzoic acid, 4-(cyanomethyl)-, methyl ester

Basic Attributes
Characteristics
Safety Information
Computed Properties
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