1,4-dibromo-2-chloro-1,1,2-trifluorooctane

• ChemBase ID: 97544
• Molecular Formular: C8H12Br2ClF3
• Molecular Mass: 360.4370896
• Monoisotopic Mass: 357.89463672
• SMILES: FC(C(CC(CCCC)Br)(F)Cl)(F)Br
• Canonical SMILES: CCCCC(CC(C(Br)(F)F)(Cl)F)Br
• InChI: InChI=1S/C8H12Br2ClF3/c1-2-3-4-6(9)5-7(11,12)8(10,13)14/h6H,2-5H2,1H3
• InChIKey: VHDQJFOCARQXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30428-47-8
• MDL Number: MFCD00155734
• PubChem SID: 162084151
• PubChem CID: 2782503

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5662737
• LogD (pH = 7.4): 5.5662737
• Log P: 5.5662737
• Molar Refractivity: 59.5723 cm^3
• Polarizability: 22.936735 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 58°C/0.3mm

Safety Information

• Storage Warning: Irritant