2-benzoylcyclohexane-1-carboxylic acid

• ChemBase ID: 56102
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c1ccc(cc1)C(=O)C1C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCC1C(=O)c1ccccc1
• InChI: InChI=1S/C14H16O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-3,6-7,11-12H,4-5,8-9H2,(H,16,17)
• InChIKey: FLPQLUGZLPSVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-benzoylcyclohexane-1-carboxylic acid
• Synonyms: 2-Benzoylcyclohexanecarboxylic acid

Database IDs

• CAS Number: 6939-99-7
• MDL Number: MFCD07775665
• PubChem SID: 162060865
• PubChem CID: 2756601

CALCULATED PROPERTIES

• Acid pKa: 4.2685857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6131365
• LogD (pH = 7.4): -0.11849942
• Log P: 2.86714
• Molar Refractivity: 63.9029 cm^3
• Polarizability: 24.896873 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false