5-(2-chlorophenyl)cyclohexane-1,3-dione

• ChemBase ID: 35324
• Molecular Formular: C12H11ClO2
• Molecular Mass: 222.66754
• Monoisotopic Mass: 222.04475727
• SMILES: C1(c2c(Cl)cccc2)CC(=O)CC(=O)C1
• Canonical SMILES: O=C1CC(=O)CC(C1)c1ccccc1Cl
• InChI: InChI=1S/C12H11ClO2/c13-12-4-2-1-3-11(12)8-5-9(14)7-10(15)6-8/h1-4,8H,5-7H2
• InChIKey: BPFBAVBCEHCMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(2-chlorophenyl)cyclohexane-1,3-dione
• Synonyms: 5-(2-Chlorophenyl)cyclohexane-1,3-dione; 2-(3,5-Dioxocyclohex-1-yl)chlorobenzene

Database IDs

• CAS Number: 55579-68-5
• MDL Number: MFCD02067868
• PubChem SID: 160998631
• PubChem CID: 875360

CALCULATED PROPERTIES

• Acid pKa: 3.3806856
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7590627
• LogD (pH = 7.4): -0.27913198
• Log P: 2.8457787
• Molar Refractivity: 58.389 cm^3
• Polarizability: 22.671917 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false