1,4-dibromo-2-chloro-1,1,2-trifluoropentane

• ChemBase ID: 97545
• Molecular Formular: C5H6Br2ClF3
• Molecular Mass: 318.3573496
• Monoisotopic Mass: 315.84768653
• SMILES: ClC(C(F)(F)Br)(F)CC(Br)C
• Canonical SMILES: CC(CC(C(Br)(F)F)(Cl)F)Br
• InChI: InChI=1S/C5H6Br2ClF3/c1-3(6)2-4(8,9)5(7,10)11/h3H,2H2,1H3
• InChIKey: WUVIXTLECMSVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-2-chloro-1,1,2-trifluoropentane
• IUPAC Traditional name: 1,4-dibromo-2-chloro-1,1,2-trifluoropentane
• Synonyms: 2-Chloro-1,4-dibromo-1,1,2-trifluoropentane

Database IDs

• CAS Number: 380-57-4
• MDL Number: MFCD00155735
• PubChem SID: 162084152
• PubChem CID: 2782504

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.154614
• LogD (pH = 7.4): 4.154614
• Log P: 4.154614
• Molar Refractivity: 45.8463 cm^3
• Polarizability: 17.779398 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66°C/11mm

Safety Information

• Storage Warning: Irritant