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3-Cyanobenzoic acid

3-Cyanobenzoic acid structure

CAS No:
1877-72-1
Formula:
C8H5NO2
Chemical Name:
3-Cyanobenzoic acid
Synonyms:
Benzoic acid,3-cyano-;Benzoic acid,m-cyano-;3-Cyanobenzoic acid;m-Cyanobenzoic acid;m-Carboxybenzonitrile;3-Carboxybenzonitrile
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Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

White Powder

3-Cyanobenzoic acid Basic Attributes

Molecular Weight：

147.13

Exact Mass：

147.13

BRN：

1862566

EC Number：

217-511-1

UNII：

D2GC692D78

DSSTox ID：

DTXSID00172074

HScode：

29269090

Characteristics

PSA：

61.1

XLogP3：

1.25648

Appearance：

White to almost white Powder

Density：

1.3067 (rough estimate)

Melting Point：

219 °C

Boiling Point：

267.22°C (rough estimate)

Flash Point：

150.1±23.2 °C

Refractive Index：

1.4700 (estimate)

Storage Conditions：

Store at RT.

Vapor Pressure：

9.9E-05mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3439

wgk germany：

hazard class code：

36/37/38-20/21/22

safety instructions：

26-36-22

Marks：

Xi,Xn

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 135 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Cyanobenzoic acid Use and Manufacturing

Used as an intermediate in organic synthesis

Computed Properties

Molecular Weight:147.13
XLogP3:1.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:147.032028402
Monoisotopic Mass:147.032028402
Topological Polar Surface Area:61.1
Heavy Atom Count:11
Complexity:203
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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