CAS 825-99-0 3-(Methylthio)benzoic Acid (HCID 220329)

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Basic information

CAS: 825-99-0
Standard SMILES: CSc1cccc(C(=O)O)c1
InChIKey: PZGADOOBMVLBJE-UHFFFAOYSA-N
Molecular formula: C8H8O2S
Average molar mass: 168.21 g/mol
Monoisotopic mass: 168.0245005

Names & identifiers

Preferred name: 3-(Methylthio)benzoic Acid
IUPAC: 3-methylsulfanylbenzoic acid
English name: 3-(Methylthio)benzoic acid
Molecular formula: C8H8O2S
Molecular weight: 168.21

Names & synonyms

3-(Methylthio)benzoic acid825-99-0DTXSID60277574RefChem:495596DTXCID50228732677-029-63-methylsulfanylbenzoic acid3-(Methylsulfanyl)benzoic acid3-(methylthio) benzoic acidBenzoic acid, 3-(methylthio)-3-(Methylthio)BenzoicAcidMFCD00156993

Show more names

3-MethylbenzothioicO-acid3-(Methylthio)benzoicAcid>Benzoic acid, 3-(methylthio)-3-(METHYLTHIO)BENZOIC ACID 973-(Methylthio)benzoic acid 97%3-(Methylthio)benzoic acid 98+%3-(Methylsulphanyl)benzoic acid, 3-Carboxythioanisole

Benzoic acid, m-(methylthio)-3-Mercaptobenzoic acid S-methyl etherNSC-29373-Methylsulfanyl-benzoic acidNSC29373-(Methylsulfanyl)benzoic acid #FD7334EN300-124826

Database identifiers

CAS: 825-99-0
PubChem CID: 220329
DTXSID: DTXSID60277574
ChEMBL: CHEMBL69340
UNII: 9F9KVQ2KQE
EC Number: 677-029-6
Nikkaji: J102.263F

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: 147

Physicochemical properties

Melting point: 126 · 126-130 °C (lit.)
Boiling point: 321.5 · 321.5±25.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 4.05 · 4.05±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: PZGADOOBMVLBJE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(SC)=C1
FDA UNII: 9 F9KVQ2KQE · 9F9KVQ2KQE
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.