[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 8490
• Molecular Formular: C7H5F3S
• Molecular Mass: 178.1748096
• Monoisotopic Mass: 178.00640582
• SMILES: c1cccc(c1)SC(F)(F)F
• Canonical SMILES: FC(Sc1ccccc1)(F)F
• InChI: InChI=1S/C7H5F3S/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
• InChIKey: YQQKTCBMKQQOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: trifluoromethylthiobenzene
• Synonyms: Trifluoromethyl phenyl thioether; [(Trifluoromethyl)thio]benzene; Phenyl trifluoromethyl sulfide; (Trifluoromethylthio)benzene; Phenyl trifluoromethyl sulphide 98%; Phenyl trifluoromethyl sulfide; Trifluoromethyl phenyl sulfide; 三氟甲基苯硫醚; 苯基三氟甲基硫醚

Database IDs

• CAS Number: 456-56-4
• EC Number: 207-270-0
• MDL Number: MFCD00040839
• Beilstein Number: 2043134
• PubChem SID: 160971797; 24873427
• PubChem CID: 68011

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.941972
• LogD (pH = 7.4): 3.941972
• Log P: 3.941972
• Molar Refractivity: 39.0435 cm^3
• Polarizability: 14.533578 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142°C; 140-142°C; 142 °C(lit.)
• Flash Point: 37 °C; 37°C(98°F); 98.6 °F
• Density: 1.249; 1.249 g/mL at 25 °C(lit.)
• Refractive Index: 1.467; 1.4670; n20/D 1.466(lit.)

Safety Information

• Storage Warning: STENCH, FLAMMABLE; Toxic/Stench
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 16-36; 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P261-P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H5SCF3

DETAILS

Sigma Aldrich - 511196

Packaging
5 g in glass bottle
Application
Used in the preparation of
• Sulfoxides, dithiane dioxide, and dithiolane dioxide via iron-catalyzed oxidation of sulfides, dithiane, or dithiolane with hydrogen peroxide1
• Used in the preparation of benzophenone hydrazone derivatives as insecticides2
• Reductive silylation and the preparation of trifluoro- and difluoromethylsilanes by reductive coupling of fluoromethyl sulfones, sulfoxides and sulfides with chlorosilanes3