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CAS Number: 1877-72-1
3-cyanobenzoic acid

Structure

3-cyanobenzoic acid
Name: 3-cyanobenzoic acid
Synonyms:
General Information
Product Number: 1877721

CAS Registry Number 1877-72-1
Name:
Benzoic acid, 3-​cyano-
Benzoic acid, m-cyano- (6CI,7CI,8CI)
3-Carboxybenzonitrile
3-Cyanobenzoic acid
m-Carboxybenzonitrile
m-Cyanobenzoic acid

 

Chemical Formula: C8H5NO2
Exact Mass: 147.03
Molecular Weight: 147.13
m/z: 147.03 (100.0%), 148.04 (8.8%)

 

InChI:InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)

InChI Key:GYLKKXHEIIFTJH-UHFFFAOYSA-N

Canonical SMILES:C1=CC(=CC(=C1)C(=O)O)C#N

Specification

98%

References
  1. (1) Da Silva, Rodrigo R.; Journal of Physical Chemistry A 2006, V110(3), P1031-1040 CAPLUS
  2. (2) Kashiwagi, Kohichi; Chemistry Letters 2006, V35(2), P186-187 CAPLUS
  3. (3) Kashiwagi, Kohich; Journal of Molecular Catalysis A: Chemical 2007, V264(1-2), P9-16 CAPLUS
  4. (4) Harding, A. P.; Journal of Chemical Information and Modeling 2009, V49(8), P1914-1924 CAPLUS
  5. (10) Jimenez, Veronica; Tetrahedron 2005, V61(23), P5449-5456 CAPLUS
  6. (19) Hagiwara, Takuyuki; Analytical Sciences 1991, V7(1), P129-35 CAPLUS
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