3-(Methylthio)benzoic acid
Properties
- Molecular formula
- C8H8O2S
- Molar mass
- 168.21 g/mol
- Exact mass
- 168.0245 Da
- Melting point
- 126–127 °C
- logP
- 2.11Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 2
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation83.3% of notifiers
Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
825-99-0SMILES
CSc1cccc(C(=O)O)c1InChIKey
PZGADOOBMVLBJE-UHFFFAOYSA-NInChI
InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- Benzoic acid, 3-(methylthio)-
- Benzoic acid, m-(methylthio)-
- Benzoic acid, m-methylmercapto-
- 3-Mercaptobenzoic acid S-methyl ether
- m-Methylthiobenzoic acid
- NSC 2937
- 3-Methylsulfanylbenzoic acid
- 3-Methanesulfanylbenzoic acid
Work with 3-(Methylthio)benzoic acid
Similar compounds
3,3'-Disulfanediyldibenzoic acid1227-49-271 % similar
Isophthalic acid121-91-562 % similar
3-(Trifluoromethylthio)benzoic acid946-65-659 % similar
m-Toluic acid99-04-756 % similar
2-Chloro-5-methylsulfanylbenzoic acid51546-12-455 % similar
3-Acetylbenzoic acid586-42-554 % similar
3-Fluorobenzoic acid455-38-953 % similar
3-Chlorobenzoic acid535-80-853 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds