4-oxocyclohexane-1-carbonyl chloride

• ChemBase ID: 90983
• Molecular Formular: C7H9ClO2
• Molecular Mass: 160.59816
• Monoisotopic Mass: 160.02910721
• SMILES: O=C(C1CCC(=O)CC1)Cl
• Canonical SMILES: O=C1CCC(CC1)C(=O)Cl
• InChI: InChI=1S/C7H9ClO2/c8-7(10)5-1-3-6(9)4-2-5/h5H,1-4H2
• InChIKey: AASVHVOZIALMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxocyclohexane-1-carbonyl chloride
• IUPAC Traditional name: 4-oxocyclohexane-1-carbonyl chloride
• Synonyms: 4-Oxocyclohexanecarbonyl chloride 95%

Database IDs

• MDL Number: MFCD08056325
• PubChem SID: 162077687
• PubChem CID: 26967353

CALCULATED PROPERTIES

• Acid pKa: 19.278872
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2442684
• LogD (pH = 7.4): 1.2442684
• Log P: 1.2442684
• Molar Refractivity: 38.3458 cm^3
• Polarizability: 14.979334 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true