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Home > Encyclopedia > 2-(Cyanomethyl)benzoic acid

2-(Cyanomethyl)benzoic acid

2-(Cyanomethyl)benzoic acid structure

2-(Cyanomethyl)benzoic acid 

structure
  • CAS No:

    6627-91-4

  • Formula:

    C9H7NO2

  • Chemical Name:

    2-(Cyanomethyl)benzoic acid

  • Synonyms:

    Benzoic acid,2-(cyanomethyl)-;o-Toluic acid,α-cyano-;2-(Cyanomethyl)benzoic acid;o-Carboxyphenylacetonitrile;NSC 60255;NSC 631630

  • Categories:

    Pharmaceutical Intermediates  >  Bulk Drug Intermediates

2-(Cyanomethyl)benzoic acid Basic Attributes

161.15700

161.16

229-602-3

A8BQ5UK4Y4

631630|60255

DTXSID50216472

2926909090

Characteristics

61.09000

1.45088

1.257g/cm3

126 °C

348.8ºC at 760 mmHg

164.8ºC

Safety Information

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|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, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Computed Properties

Molecular Weight:161.16
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:161.047678466
Monoisotopic Mass:161.047678466
Topological Polar Surface Area:61.1
Heavy Atom Count:12
Complexity:216
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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