{[(2,2,2-trifluoroethyl)sulfanyl]methyl}benzene

• ChemBase ID: 7036
• Molecular Formular: C9H9F3S
• Molecular Mass: 206.2279696
• Monoisotopic Mass: 206.03770595
• SMILES: c1cccc(c1)CSCC(F)(F)F
• Canonical SMILES: FC(CSCc1ccccc1)(F)F
• InChI: InChI=1S/C9H9F3S/c10-9(11,12)7-13-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: ZDVBYNCJCIYCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2,2,2-trifluoroethyl)sulfanyl]methyl}benzene
• IUPAC Traditional name: {[(2,2,2-trifluoroethyl)sulfanyl]methyl}benzene
• Synonyms: Benzyl 2,2,2-trifluoroethyl sulfide; Benzyl 2,2,2-trifluoroethyl sulfide; Benzyl 2,2,2-trifluoroethyl sulphide 97%; 苄基 2,2,2-三氟乙基硫醚

Database IDs

• CAS Number: 77745-03-0
• MDL Number: MFCD00191786
• Beilstein Number: 4245572
• PubChem SID: 24864666; 160970343
• PubChem CID: 2737790

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5213275
• LogD (pH = 7.4): 3.5213275
• Log P: 3.5213275
• Molar Refractivity: 48.9036 cm^3
• Polarizability: 18.14724 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45-46 °C/20 mmHg(lit.); 45-46°C/20mm
• Flash Point: 10°C; 48.2 °F; 9 °C
• Density: 1.222; 1.222 g/mL at 25 °C(lit.)
• Refractive Index: 1.491; 1.4910; n20/D 1.490(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 9-16
• TSCA Listed: false
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• 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 2

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2SCH2CF3

DETAILS

Sigma Aldrich - 396338

Packaging
5 mL in glass bottle