1-(3,4-dichlorophenyl)-4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 811362
• Molecular Formular: C13H12Cl2O3
• Molecular Mass: 287.13858
• Monoisotopic Mass: 286.0163496
• SMILES: C1(CCC(=O)CC1)(C(=O)O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C1CCC(CC1)(C(=O)O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H12Cl2O3/c14-10-2-1-8(7-11(10)15)13(12(17)18)5-3-9(16)4-6-13/h1-2,7H,3-6H2,(H,17,18)
• InChIKey: DBDIMKGSZUQUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-4-oxocyclohexane-1-carboxylic acid
• Synonyms: 1-(3,4-DICHLOROPHENYL)-4-OXOCYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 773101-05-6

CALCULATED PROPERTIES

• Acid pKa: 3.6921587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8024644
• LogD (pH = 7.4): 0.30023092
• Log P: 3.6088464
• Molar Refractivity: 68.6929 cm^3
• Polarizability: 26.939907 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%