(1,2-dibromo-1,2,2-trifluoroethyl)benzene

• ChemBase ID: 98721
• Molecular Formular: C8H5Br2F3
• Molecular Mass: 317.9285096
• Monoisotopic Mass: 315.87100882
• SMILES: BrC(C(c1ccccc1)(Br)F)(F)F
• Canonical SMILES: FC(C(Br)(F)F)(c1ccccc1)Br
• InChI: InChI=1S/C8H5Br2F3/c9-7(11,8(10,12)13)6-4-2-1-3-5-6/h1-5H
• InChIKey: ZZYJTIGMBINNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-dibromo-1,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: (1,2-dibromo-1,2,2-trifluoroethyl)benzene
• Synonyms: (1,2-Dibromotrifluoroethyl)benzene; 1,2-Dibromo-1,2,2-trifluoro-1-phenylethane

Database IDs

• CAS Number: 40193-72-4
• MDL Number: MFCD00236126
• PubChem SID: 162085101
• PubChem CID: 2736803

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.159086
• LogD (pH = 7.4): 4.159086
• Log P: 4.159086
• Molar Refractivity: 52.0781 cm^3
• Polarizability: 19.531366 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69°C/0.9mm
• Density: 1.88

Safety Information

• Storage Warning: Irritant