2-bromo-1-cyclohexylethan-1-one

• ChemBase ID: 252683
• Molecular Formular: C8H13BrO
• Molecular Mass: 205.09222
• Monoisotopic Mass: 204.01497704
• SMILES: C(=O)(C1CCCCC1)CBr
• Canonical SMILES: BrCC(=O)C1CCCCC1
• InChI: InChI=1S/C8H13BrO/c9-6-8(10)7-4-2-1-3-5-7/h7H,1-6H2
• InChIKey: ADLIDZNESKOPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-cyclohexylethan-1-one
• IUPAC Traditional name: 2-bromo-1-cyclohexylethanone
• Synonyms: 2-bromo-1-cyclohexylethanone

Database IDs

• CAS Number: 56077-28-2
• MDL Number: MFCD08444491
• PubChem SID: 164308593
• PubChem CID: 11160027

CALCULATED PROPERTIES

• Acid pKa: 17.492495
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.942621
• LogD (pH = 7.4): 2.942621
• Log P: 2.942621
• Molar Refractivity: 45.1337 cm^3
• Polarizability: 17.555252 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%