CAS Registry Number: 676602-31-6

Name:

Benzoic acid, 3-​cyano-​4-​fluoro-​, methyl ester
3-​Cyano-​4-​fluorobenzoic acid methyl ester; Methyl 3-​cyano-​4-​fluorobenzoate 

Chemical Formula: C9H6FNO2
Exact Mass: 179.04
Molecular Weight: 179.15
m/z: 179.04 (100.0%), 180.04 (10.2%)
Elemental Analysis: C, 60.34; H, 3.38; F, 10.60; N, 7.82; O, 17.86

InChI: InChI=1S/C9H6FNO2/c1-13-9(12)6-2-3-8(10)7(4-6)5-11/h2-4H,1H3
InChIKey: UCOJKDQJOVWXRE-UHFFFAOYSA-N
Canonical SMILES : COC(=O)C1=CC(=C(C=C1)F)C#N

Specification

98%

1. (1) Becaud, Jessica; Bioconjugate Chemistry 2009, V20(12), P2254-2261 CAPLUS