Methyl 2-(methylthio)-4-(trifluoromethyl)benzoate

HCID 10944828

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Basic information

CAS: 192805-69-9
Standard SMILES: COC(=O)c1ccc(C(F)(F)F)cc1SC
InChIKey: GCTSLTMJLUIOGD-UHFFFAOYSA-N
Molecular formula: C10H9F3O2S
Average molar mass: 250.24 g/mol

Names & identifiers

Preferred name: Methyl 2-(methylthio)-4-(trifluoromethyl)benzoate
IUPAC: methyl 2-methylsulfanyl-4-(trifluoromethyl)benzoate
English name: 2-Methylthio-4-trifluoroMethylbenzoic Acid Methyl Ester
Molecular formula: C10H9F3O2S
Molecular weight: 250.24

Names & synonyms

192805-69-9Methyl 2-(methylthio)-4-(trifluoromethyl)benzoatemethyl 2-(methylsulfanyl)-4-(trifluoromethyl)benzoate2-Methylthio-4-trifluoromethylbenzoic Acid Methyl EsterMFCD14635484Methyl 2-methylsulfanyl-4-(trifluoromethyl)benzoateMethyl 2-Methylthio4-trifluoromethylbenzoatemethyl 2-methylthio-4-trifluoromethylbenzoateSCHEMBL5843160Benzoic acid, 2-(methylthio)-4-(trifluoromethyl)-, methyl esterAKOS027447532AT23732

Show more names

GCTSLTMJLUIOGD-UHFFFAOYSA-N2-(Methylthio)-4-(trifluoroMethyl)benzoic acid

BS-27419SY197149CS-0188210EN300-96183Methyl2-(methylthio)-4-(trifluoromethyl)benzoateF626875Z1269962250

Database identifiers

CAS: 192805-69-9
PubChem CID: 10944828
EC Number: 191-436-1

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 51.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 255

Physicochemical properties

Boiling point: 280.3 · 280.3±40.0 °C(Predicted)
Density: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
solubility: Chloroform, DCM, Ethyl Acetate
form: Solid
color: White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2-Methylthio-4-trifluoromethylbenzoic Acid Methyl Ester is an intermediate in the synthesis of derivatives of isoxaflutole (I918140), a herbicide used for weed control.