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CAS Number: 1000341-18-3
3-amino-5-cyanobenzoic acid

Structure

3-amino-5-cyanobenzoic acid
Name: 3-amino-5-cyanobenzoic acid
Synonyms:
General Information
Product Number: 1000341183

CAS Registry Number 1000341-18-3
Name:
Benzoic acid, 3-​amino-​5-​cyano-

 

Chemical Formula: C8H6N2O2
Exact Mass: 162.04
Molecular Weight: 162.15
m/z: 162.04 (100.0%), 163.05 (8.8%)

 

InChI:InChI=1S/C8H6N2O2/c9-4-5-1-6(8(11)12)3-7(10)2-5/h1-3H,10H2,(H,11,12)

InChI Key:CCWVOHSNQZFXQU-UHFFFAOYSA-N

Canonical SMILES:C1=C(C=C(C=C1C(=O)O)N)C#N

 

Thermal Properties Value Condition Note
Melting Point 265-267 °C Solv: water (7732-18-5) (1)CAS

Specification

98%

References
  1. (1) Nuss, Jonathan E.; ACS Medicinal Chemistry Letters 2010, V1(7), P301-305 CAPLUS
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