2-bromo-1,1,1-trifluoroethane

• ChemBase ID: 137396
• Molecular Formular: C2H2BrF3
• Molecular Mass: 162.9364896
• Monoisotopic Mass: 161.92919672
• SMILES: C(C(F)(F)F)Br
• Canonical SMILES: BrCC(F)(F)F
• InChI: InChI=1S/C2H2BrF3/c3-1-2(4,5)6/h1H2
• InChIKey: TZNJHEHAYZJBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,1,1-trifluoroethane
• IUPAC Traditional name: 1,1,1-trifluoro-2-bromoethane
• Synonyms: 2-Bromo-1,1,1-trifluoroethane; 2-bromo-1,1,1-trifluoroethane; 2-溴-1,1,1-三氟乙烷

Database IDs

• CAS Number: 421-06-7
• EC Number: 207-001-7
• MDL Number: MFCD00000442
• PubChem SID: 162231659
• PubChem CID: 67898

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9766062
• LogD (pH = 7.4): 1.9766062
• Log P: 1.9766062
• Molar Refractivity: 19.7459 cm^3
• Polarizability: 7.513401 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -94 °C(lit.)
• Boiling Point: 26-27 °C(lit.)
• Density: 1.788 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3316(lit.)
• Vapor Pressure: 11.24 psi ( 20 °C)
• Vapor Density: 5.6 (vs air)
• Hydrophobicity(logP): 1.854

Safety Information

• RTECS: KH6720000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-59
• Safety Statements: 26-59
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H420
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C2H2BrF3