5-(3,4-dichlorophenyl)cyclohexane-1,3-dione

• ChemBase ID: 81335
• Molecular Formular: C12H10Cl2O2
• Molecular Mass: 257.1126
• Monoisotopic Mass: 256.00578492
• SMILES: O=C1CC(c2cc(c(cc2)Cl)Cl)CC(=O)C1
• Canonical SMILES: O=C1CC(=O)CC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H10Cl2O2/c13-11-2-1-7(5-12(11)14)8-3-9(15)6-10(16)4-8/h1-2,5,8H,3-4,6H2
• InChIKey: RNSOWNAHAULUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione
• Synonyms: 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione

Database IDs

• CAS Number: 27463-42-9
• MDL Number: MFCD00111712
• PubChem SID: 162068454
• PubChem CID: 599126

CALCULATED PROPERTIES

• Acid pKa: 3.3807526
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3631687
• LogD (pH = 7.4): 0.32492125
• Log P: 3.4498234
• Molar Refractivity: 63.1938 cm^3
• Polarizability: 24.614748 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true