4-bromocyclohexan-1-one

• ChemBase ID: 180519
• Molecular Formular: C6H9BrO
• Molecular Mass: 177.03906
• Monoisotopic Mass: 175.98367691
• SMILES: C1(=O)CCC(CC1)Br
• Canonical SMILES: BrC1CCC(=O)CC1
• InChI: InChI=1S/C6H9BrO/c7-5-1-3-6(8)4-2-5/h5H,1-4H2
• InChIKey: OMCGWSBEIHGWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromocyclohexan-1-one
• IUPAC Traditional name: 4-bromocyclohexan-1-one
• Synonyms: 4-Bromocyclohexanone

Database IDs

• CAS Number: 22460-52-2
• PubChem SID: 164236429
• PubChem CID: 11401088

CALCULATED PROPERTIES

• Acid pKa: 19.37166
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6415628
• LogD (pH = 7.4): 1.6415628
• Log P: 1.6415628
• Molar Refractivity: 35.9514 cm^3
• Polarizability: 13.9508295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true