1-bromo-1,1-dichloro-2,2,2-trifluoroethane

• ChemBase ID: 98528
• Molecular Formular: C2BrCl2F3
• Molecular Mass: 231.8266096
• Monoisotopic Mass: 229.85125202
• SMILES: ClC(C(F)(F)F)(Cl)Br
• Canonical SMILES: FC(C(Br)(Cl)Cl)(F)F
• InChI: InChI=1S/C2BrCl2F3/c3-1(4,5)2(6,7)8
• InChIKey: ZKMFFBJKSALGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1-dichloro-2,2,2-trifluoroethane
• IUPAC Traditional name: 1-bromo-1,1-dichloro-2,2,2-trifluoroethane
• Synonyms: 1-Bromo-1,1-dichloro-2,2,2-trifluoroethane 96%

Database IDs

• CAS Number: 354-50-7
• PubChem SID: 162084944
• PubChem CID: 39178

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.85215
• LogD (pH = 7.4): 2.85215
• Log P: 2.85215
• Molar Refractivity: 30.1821 cm^3
• Polarizability: 11.483894 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69-69.2°C
• Refractive Index: 1.3977

Safety Information

• Storage Warning: Irritant