4-(4-chlorophenyl)-4-hydroxycyclohexan-1-one

• ChemBase ID: 164551
• Molecular Formular: C12H13ClO2
• Molecular Mass: 224.68342
• Monoisotopic Mass: 224.06040734
• SMILES: c1c(ccc(c1)C1(CCC(=O)CC1)O)Cl
• Canonical SMILES: O=C1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H13ClO2/c13-10-3-1-9(2-4-10)12(15)7-5-11(14)6-8-12/h1-4,15H,5-8H2
• InChIKey: WEMZPTVFMJNMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-4-hydroxycyclohexan-1-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-4-hydroxycyclohexan-1-one
• Synonyms: 4-(p-Chlorophenyl)-4-hydroxycyclohexanone; 4-(4-Chlorophenyl)-4-hydroxycyclohexanone

Database IDs

• CAS Number: 36716-71-9
• PubChem SID: 162258686
• PubChem CID: 10955227

CALCULATED PROPERTIES

• Acid pKa: 14.014052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3537621
• LogD (pH = 7.4): 2.3537621
• Log P: 2.3537621
• Molar Refractivity: 59.2239 cm^3
• Polarizability: 23.207706 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: White Solid