2-Methoxy-6-methylsulfanyl-4-trifluoromethyl-benzoic acid

HCID 59197921CAS 1208984-79-5

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Basic information

Standard SMILES: COc1cc(C(F)(F)F)cc(SC)c1C(=O)O
InChIKey: REVNVSSONPEOEQ-UHFFFAOYSA-N
Molecular formula: C10H9F3O3S
Average molar mass: 266.24 g/mol

Names & identifiers

Preferred name: 2-Methoxy-6-methylsulfanyl-4-trifluoromethyl-benzoic acid
IUPAC: 2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzoic acid

Names & synonyms

2-Methoxy-6-methylsulfanyl-4-trifluoromethyl-benzoic acid1208984-79-5SCHEMBL4228592-methoxy-6-(methylthio)-4-(trifluoromethyl)benzoic acid

Database identifiers

CAS: 1208984-79-5
PubChem CID: 59197921
EC Number: 689-647-3

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 71.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 282

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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.