1,1-dibromo-1-chloro-2,2,2-trifluoroethane

• ChemBase ID: 94381
• Molecular Formular: C2Br2ClF3
• Molecular Mass: 276.2776096
• Monoisotopic Mass: 273.80073634
• SMILES: FC(F)(C(Cl)(Br)Br)F
• Canonical SMILES: FC(C(Br)(Br)Cl)(F)F
• InChI: InChI=1S/C2Br2ClF3/c3-1(4,5)2(6,7)8
• InChIKey: WGIRTDAEWOUFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dibromo-1-chloro-2,2,2-trifluoroethane
• IUPAC Traditional name: 1,1-dibromo-1-chloro-2,2,2-trifluoroethane
• Synonyms: FC-113aB2; 1-Chloro-1,1-dibromo-2,2,2-trifluoroethane (FC-113aB2) 97%

Database IDs

• CAS Number: 754-17-6
• MDL Number: MFCD00042121
• PubChem SID: 162081035
• PubChem CID: 34529

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.002523
• LogD (pH = 7.4): 3.002523
• Log P: 3.002523
• Molar Refractivity: 32.9906 cm^3
• Polarizability: 12.774402 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45°C
• Boiling Point: 91-92°C

Safety Information

• Storage Warning: Irritant