4-(4-chlorophenyl)cyclohexan-1-one

• ChemBase ID: 164504
• Molecular Formular: C12H13ClO
• Molecular Mass: 208.68402
• Monoisotopic Mass: 208.06549272
• SMILES: c1cc(ccc1C1CCC(=O)CC1)Cl
• Canonical SMILES: O=C1CCC(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H13ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-2,5-6,10H,3-4,7-8H2
• InChIKey: JNBOVWFOTNYTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14472-80-1
• PubChem SID: 162258639
• PubChem CID: 14617880

CALCULATED PROPERTIES

• Acid pKa: 19.830456
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.513062
• LogD (pH = 7.4): 3.513062
• Log P: 3.513062
• Molar Refractivity: 57.6958 cm^3
• Polarizability: 22.577974 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid