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Substance Name: Benzoic acid, 2-(cyanomethyl)-
RN: 6627-91-4
InChIKey: AGXBHBJDSLZGAP-UHFFFAOYSA-N

Molecular Formula

  • C9-H7-N-O2

Molecular Weight

  • 161.159
 
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Names and Synonyms

Synonyms

  • 2-(Cyanomethyl)benzoic acid
  • 3-09-00-04267 (Beilstein Handbook Reference)
  • alpha-Cyano-o-toluic acid
  • BRN 0472769
  • EINECS 229-602-3
  • o-Carboxyphenylacetonitrile
  • o-Toluic acid, alpha-cyano-

Systematic Names

  • 2-(Cyanomethyl)benzoic acid
  • Benzoic acid, 2-(cyanomethyl)-

Registry Numbers

CAS Registry Number

  • 6627-91-4

System Generated Number

  • 0006627914

Structure Descriptors

InChI

1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)

InChIKey

AGXBHBJDSLZGAP-UHFFFAOYSA-N

Smiles

c1ccc(CC#N)c(c1)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 7, 1953.