CAS Registry Number: 90347-66-3

Name:

Benzoic acid, 3-​iodo-​4-​methyl-​, methyl ester
p-​Toluic acid, 3-​iodo-​, methyl ester (7CI); 3-​Iodo-​4-​methylbenzoic acid methyl ester; Methyl 3-​iodo-​4-​methylbenzoate 

Chemical Formula: C9H9IO2
Exact Mass: 275.96
Molecular Weight: 276.07
m/z: 275.96 (100.0%), 276.97 (9.9%)
Elemental Analysis: C, 39.16; H, 3.29; I, 45.97; O, 11.59

InChI: InChI=1S/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKey: NKMHAOTZPFVSPC-UHFFFAOYSA-N
Canonical SMILES : CC1=C(C=C(C=C1)C(=O)OC)I

Specification

98%

1. (1) Alvarez, Susana; ChemMedChem 2009, V4(10), P1630-1640 CAPLUS
2. (2) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
3. (3) Kalesh, Karunakaran A.; Organic & Biomolecular Chemistry 2009, V7(24), P5129-5136 CAPLUS
4. (4) Meca, Ludek; Organometallics 2008, V27(8), P1850-1858 CAPLUS