CAS Registry Number: 268734-34-5

Name:

Benzoic acid, 4-​cyano-​3-​fluoro-​, methyl ester
2-​Fluoro-​4-​methoxycarbonylbenzo​nitrile; 4-​Cyano-​3-​fluorobenzoic acid methyl ester; Methyl 3-​fluoro-​4-​cyanobenzoate; Methyl 4-​cyano-​3-​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)6-2-3-7(5-11)8(10)4-6/h2-4H,1H3
InChIKey: AHJLHWRWDRCIKO-UHFFFAOYSA-N
Canonical SMILES : COC(=O)C1=CC(=C(C=C1)C#N)F

Specification

98%

1. (1) Martinelli, Joseph R.; Journal of Organic Chemistry 2008, V73(18), P7102-7107 CAPLUS