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CAS Number: 72886-42-1
methyl 3-mercaptobenzoate

Structure

methyl 3-mercaptobenzoate
Name: methyl 3-mercaptobenzoate
Synonyms:
General Information
Product Number: 72886421

CAS Registry Number 72886-42-1
Name:
Benzoic acid, 3-​mercapto-​, methyl ester
Benzoic acid, m-mercapto-, methyl ester (6CI)
3-Mercaptobenzoic acid methyl ester
Methyl 3-mercaptobenzoate
Methyl 3-sulfanylbenzoate
Methyl m-mercaptobenzoate

 

Chemical Formula: C8H8O2S
Exact Mass: 168.02
Molecular Weight: 168.21
m/z: 168.02 (100.0%), 169.03 (8.8%), 170.02 (4.5%)

 

InChI:InChI=1S/C8H8O2S/c1-10-8(9)6-3-2-4-7(11)5-6/h2-5,11H,1H3

InChI Key:SRGOMBXXNIVIPR-UHFFFAOYSA-N

Canonical SMILES:COC(=O)C1=CC(=CC=C1)S

 

Thermal Properties Value Condition Note
Boiling Point 135-136 °C Press: 11 Torr (1)CAS
Boiling Point 126-131 °C Press: 11 Torr (2)CAS

Specification

98%

References
  1. (1) Schwarzenbach, G.; Helvetica Chimica Acta 1939, V22, P360-76 CAPLUS
  2. (2) Wiley, Paul F.; Journal of Organic Chemistry 1951, V16, P810-14 CAPLUS
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