(3-chlorophenyl)(cyclohexyl)methanone

• ChemBase ID: 238556
• Molecular Formular: C13H15ClO
• Molecular Mass: 222.7106
• Monoisotopic Mass: 222.08114278
• SMILES: C(=O)(c1cc(Cl)ccc1)C1CCCCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCCC1
• InChI: InChI=1S/C13H15ClO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2
• InChIKey: UCXGEGZHQMRFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorophenyl)(cyclohexyl)methanone
• IUPAC Traditional name: (3-chlorophenyl)(cyclohexyl)methanone
• Synonyms: (3-chlorophenyl)(cyclohexyl)methanone

Database IDs

• MDL Number: MFCD03841352
• PubChem SID: 164294466
• PubChem CID: 11601008

CALCULATED PROPERTIES

• Acid pKa: 17.976528
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2484403
• LogD (pH = 7.4): 4.2484403
• Log P: 4.2484403
• Molar Refractivity: 62.4678 cm^3
• Polarizability: 24.402506 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.401

Product Information

• Purity: 95%