1-bromo-2-fluorocyclohexane

• ChemBase ID: 6908
• Molecular Formular: C6H10BrF
• Molecular Mass: 181.0460032
• Monoisotopic Mass: 179.99499054
• SMILES: C1CCC(C(C1)Br)F
• Canonical SMILES: FC1CCCCC1Br
• InChI: InChI=1S/C6H10BrF/c7-5-3-1-2-4-6(5)8/h5-6H,1-4H2
• InChIKey: AZQRVGXSORXOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluorocyclohexane
• IUPAC Traditional name: 1-bromo-2-fluorocyclohexane
• Synonyms: 1-Bromo-2-fluorocyclohexane

Database IDs

• CAS Number: 656-57-5
• MDL Number: MFCD01320789
• PubChem SID: 160970215
• PubChem CID: 140195

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6369689
• LogD (pH = 7.4): 2.6369689
• Log P: 2.6369689
• Molar Refractivity: 34.9794 cm^3
• Polarizability: 13.658427 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74.5-76.5°C/19mm; 74-78°C/19mm
• Flash Point: 56.8°C

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant/Light Sensitive
• TSCA Listed: false