2-(4-bromophenyl)cyclohexan-1-one

• ChemBase ID: 797868
• Molecular Formular: C12H13BrO
• Molecular Mass: 253.13502
• Monoisotopic Mass: 252.01497704
• SMILES: C1(=O)C(CCCC1)c1ccc(cc1)Br
• Canonical SMILES: O=C1CCCCC1c1ccc(cc1)Br
• InChI: InChI=1S/C12H13BrO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h5-8,11H,1-4H2
• InChIKey: FQJMFYMWRHUBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(4-bromophenyl)cyclohexan-1-one
• Synonyms: 2-(4-Bromo-phenyl)-cyclohexanone

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.933737
• LogD (pH = 7.4): 3.933737
• Log P: 3.933737
• Molar Refractivity: 60.5397 cm^3
• Polarizability: 23.45157 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.414051
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Product Information

• Purity: 98%