1-bromo-2-(2-bromo-1-chloro-1,2,2-trifluoroethyl)cyclohexane

• ChemBase ID: 94162
• Molecular Formular: C8H10Br2ClF3
• Molecular Mass: 358.4212096
• Monoisotopic Mass: 355.87898666
• SMILES: ClC(C1CCCCC1Br)(C(F)(F)Br)F
• Canonical SMILES: BrC1CCCCC1C(C(Br)(F)F)(Cl)F
• InChI: InChI=1S/C8H10Br2ClF3/c9-6-4-2-1-3-5(6)7(11,12)8(10,13)14/h5-6H,1-4H2
• InChIKey: KVDWIHTZFHVBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(2-bromo-1-chloro-1,2,2-trifluoroethyl)cyclohexane
• IUPAC Traditional name: 1-bromo-2-(2-bromo-1-chloro-1,2,2-trifluoroethyl)cyclohexane
• Synonyms: 1-Bromo-2-(2-bromo-1-chlorotrifluoroethyl)cyclohexane 97%

Database IDs

• MDL Number: MFCD00153675
• PubChem SID: 162080817
• PubChem CID: 2736214

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0321307
• LogD (pH = 7.4): 5.0321307
• Log P: 5.0321307
• Molar Refractivity: 57.7923 cm^3
• Polarizability: 22.290192 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 108-110°C/2mm

Safety Information

• Storage Warning: Irritant