5-(3-chlorophenyl)cyclohexane-1,3-dione

• ChemBase ID: 35340
• Molecular Formular: C12H11ClO2
• Molecular Mass: 222.66754
• Monoisotopic Mass: 222.04475727
• SMILES: C1(c2cc(Cl)ccc2)CC(=O)CC(=O)C1
• Canonical SMILES: O=C1CC(=O)CC(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H11ClO2/c13-10-3-1-2-8(4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
• InChIKey: YSNSALYPQQBIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(3-chlorophenyl)cyclohexane-1,3-dione
• Synonyms: 5-(3-Chlorophenyl)cyclohexane-1,3-dione

Database IDs

• CAS Number: 55579-71-0
• MDL Number: MFCD00111880
• PubChem SID: 160998647
• PubChem CID: 586785

CALCULATED PROPERTIES

• Acid pKa: 8.727672
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8455217
• LogD (pH = 7.4): 2.825835
• Log P: 2.8457787
• Molar Refractivity: 58.389 cm^3
• Polarizability: 22.66919 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false