[(chloromethyl)sulfanyl]trifluoromethane

• ChemBase ID: 151486
• Molecular Formular: C2H2ClF3S
• Molecular Mass: 150.5504896
• Monoisotopic Mass: 149.9517834
• SMILES: C(SC(F)(F)F)Cl
• Canonical SMILES: ClCSC(F)(F)F
• InChI: InChI=1S/C2H2ClF3S/c3-1-7-2(4,5)6/h1H2
• InChIKey: CQQRPMWQQUKPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(chloromethyl)sulfanyl]trifluoromethane
• IUPAC Traditional name: [(chloromethyl)sulfanyl]trifluoromethane
• Synonyms: Chloromethyl trifluoromethyl sulfide; 氯甲基三氟甲基硫化物

Database IDs

• CAS Number: 460-58-2
• MDL Number: MFCD00075301
• PubChem SID: 24861262; 162245639
• PubChem CID: 3468030

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8739355
• LogD (pH = 7.4): 2.8739355
• Log P: 2.8739355
• Molar Refractivity: 23.6055 cm^3
• Polarizability: 9.171126 Å^3

PROPERTIES

Physical Property

• Boiling Point: 63.5 °C/740 mmHg(lit.)
• Flash Point: 1 °C; 33.8 °F
• Density: 1.412 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3818(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-34
• Safety Statements: 16-26-27-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: CF3SCH2Cl

DETAILS

Sigma Aldrich - 344583

Packaging
1 g in glass bottle