4-(Methylthio)benzoic acid
Properties
- Molecular formula
- C8H8O2S
- Molar mass
- 168.21 g/mol
- Exact mass
- 168.0245 Da
- Melting point
- 193–196 °C
- logP
- 2.11Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 2
Hazards
Warning
- H302 Harmful if swallowed16.7% of notifiers
- 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
13205-48-6SMILES
CSc1ccc(C(=O)O)cc1InChIKey
KWHCPERWLHBLOT-UHFFFAOYSA-NInChI
InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)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, 4-(methylthio)-
- Benzoic acid, p-(methylthio)-
- p-(Methylthio)benzoic acid
- p-Carboxyphenyl methyl sulfide
- 4-Carboxyphenyl methyl sulfide
- p-Carboxythioanisole
- NSC 400301
- 4-(Methylsulfanyl)benzoic acid
Work with 4-(Methylthio)benzoic acid
Similar compounds
Terephthalic acid100-21-063 % similar
1-[4-(Methylthio)phenyl]ethanone1778-09-257 % similar
Tetrakis(4-carboxyphenyl)ethylene1351279-73-656 % similar
[P-Terphenyl]-4,4''-dicarboxylic acid13653-84-456 % similar
[1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-256 % similar
p-Toluic acid99-94-555 % similar
4-[(Trifluoromethyl)thio]benzoic acid330-17-655 % similar
4-Acetylbenzoic acid586-89-053 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds