4-bromo-1,1-difluorocyclohexane

• ChemBase ID: 813849
• Molecular Formular: C6H9BrF2
• Molecular Mass: 199.0364664
• Monoisotopic Mass: 197.98556873
• SMILES: C1(CCC(CC1)Br)(F)F
• Canonical SMILES: BrC1CCC(CC1)(F)F
• InChI: InChI=1S/C6H9BrF2/c7-5-1-3-6(8,9)4-2-5/h5H,1-4H2
• InChIKey: SPBBBQOVOAUKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,1-difluorocyclohexane
• IUPAC Traditional name: 4-bromo-1,1-difluorocyclohexane
• Synonyms: 4-bromo-1,1-difluorocyclohexane

Database IDs

• CAS Number: 1196156-51-0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3076367
• LogD (pH = 7.4): 2.3076367
• Log P: 2.3076367
• Molar Refractivity: 35.9058 cm^3
• Polarizability: 13.618339 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%