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CAS Number: 73831-13-7
4-cyano-3-methylbenzoic acid

Structure

4-cyano-3-methylbenzoic acid
Name: 4-cyano-3-methylbenzoic acid
Synonyms:
General Information
Product Number: 73831137
CAS Registry Number: 73831-13-7
Name:
        Benzoic acid, 4-​cyano-​3-​methyl-
        4-​Cyano-​3-​methylbenzoic acid 
 
Chemical Formula: C9H7NO2
Exact Mass: 161.05
Molecular Weight: 161.16
m/z: 161.05 (100.0%), 162.05 (9.9%)
Elemental Analysis: C, 67.07; H, 4.38; N, 8.69; O, 19.86
 
InChI: InChI=1S/C9H7NO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,1H3,(H,11,12)
InChIKey: LTRYUAZFLOGRLJ-UHFFFAOYSA-N
Canonical SMILES : CC1=C(C=CC(=C1)C(=O)O)C#N
 
Thermal Properties Value Condition Note
Melting Point 220 °C Solv: acetic acid (64-19-7); ligroine (8032-32-4) (1)CAS
Melting Point 216 °C Solv: acetic acid (64-19-7); ligroine (8032-32-4) (1)CAS

Specification

98%

References
  1. (1) Fichter, Fr.; Helvetica Chimica Acta 1937, V20, P563-7 CAPLUS
  2. (2) Cohen, Mark A.; Tetrahedron Letters 1990, V31(49), P7223-6 CAPLUS
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