4-(bromomethyl)-1,1-difluorocyclohexane

• ChemBase ID: 310165
• Molecular Formular: C7H11BrF2
• Molecular Mass: 213.0630464
• Monoisotopic Mass: 212.00121879
• SMILES: C1(F)(F)CCC(CC1)CBr
• Canonical SMILES: BrCC1CCC(CC1)(F)F
• InChI: InChI=1S/C7H11BrF2/c8-5-6-1-3-7(9,10)4-2-6/h6H,1-5H2
• InChIKey: VVBAHFKQTKRMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1,1-difluorocyclohexane
• IUPAC Traditional name: 4-(bromomethyl)-1,1-difluorocyclohexane
• Synonyms: 4-(bromomethyl)-1,1-difluorocyclohexane

Database IDs

• CAS Number: 858121-94-5
• MDL Number: MFCD11847776

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6226494
• LogD (pH = 7.4): 2.6226494
• Log P: 2.6226494
• Molar Refractivity: 40.6366 cm^3
• Polarizability: 15.378091 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%