4-(Methylthio)benzoic acid

HCID 83230

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 13205-48-6
Standard SMILES: CSc1ccc(C(=O)O)cc1
InChIKey: KWHCPERWLHBLOT-UHFFFAOYSA-N
Molecular formula: C8H8O2S
Average molar mass: 168.21 g/mol
Monoisotopic mass: 168.0245005

Names & identifiers

Preferred name: 4-(Methylthio)benzoic acid
IUPAC: 4-methylsulfanylbenzoic acid
English name: 4-(METHYLTHIO)BENZOIC ACID
Molecular formula: C8H8O2S
Molecular weight: 168.21

Names & synonyms

4-(Methylthio)benzoic acid13205-48-6Q4SWG87DXNNSC-400301DTXSID80157324RefChem:975104-MTBDTXCID8079815236-171-5Benzoic acid, 4-(methylthio)-4-methylsulfanylbenzoic acid4-(Methylsulfanyl)benzoic acid

Show more names

MTBASKL120RARECHEM AL BO 12644-(METHYLTHIO)BENZOI4-(METHYTHIO)-BENZOIC ACID4-(methyl thio) benzoiacid4-(Methylthio)benzoicAcid>p-Methylmercapto Benzoic Acid

p-(Methylthio)benzoic acidMFCD00002555562836-64-0Benzoic acid, p-(methylthio)-4-(methylthio) benzoic acid4-(METHYLTHIO)BENZOICACIDEINECS 236-171-5NSC400301

Database identifiers

CAS: 13205-48-6
PubChem CID: 83230
DTXSID: DTXSID80157324
ChEMBL: CHEMBL99816
UNII: Q4SWG87DXN
EC Number: 236-171-5
Nikkaji: J124.158C

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 62.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Experimental & physicochemical properties

LogP2.74

Physicochemical properties

Melting point: 192 · 192-196 °C(lit.)
Boiling point: 319 · 319.0±25.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.28 · 4.28±0.10(Predicted)
color: White to Light yellow
BRN: 2082809 · 2082809
InChI: InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: KWHCPERWLHBLOT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(SC)C=C1
LogP: 2.74 · 2.740
CAS DataBase Reference: 13205 · 13205-48-6(CAS DataBase Reference)
FDA UNII: 4 SWG87DXN · Q4SWG87DXN
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 22 · 22-24/25-37/39-26
WGK Germany: 3 · 3
HS Code: 29309090 · 29309090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29309090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-24/25-37/39-26
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesAdministration of 4-(methylthio)benzoic acid reduces cisplatin nephrotoxicity in rats. It prevents in vitro DNA binding and mutation induction in Escherichia coli K12.

General DescriptionAdministration of 4-(methylthio)benzoic acid reduces cisplatin nephrotoxicity in rats. It prevents in vitro DNA binding and mutation induction in Escherichia coli K12.