1-(3-chlorophenyl)-4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 811752
• Molecular Formular: C13H13ClO3
• Molecular Mass: 252.69352
• Monoisotopic Mass: 252.05532196
• SMILES: C1(CCC(=O)CC1)(C(=O)O)c1cc(ccc1)Cl
• Canonical SMILES: O=C1CCC(CC1)(C(=O)O)c1cccc(c1)Cl
• InChI: InChI=1S/C13H13ClO3/c14-10-3-1-2-9(8-10)13(12(16)17)6-4-11(15)5-7-13/h1-3,8H,4-7H2,(H,16,17)
• InChIKey: RTHQIXYCYJHTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-oxocyclohexane-1-carboxylic acid
• Synonyms: 1-(3-CHLOROPHENYL)-4-OXOCYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 887978-71-4

CALCULATED PROPERTIES

• Acid pKa: 3.953132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4502739
• LogD (pH = 7.4): -0.18053053
• Log P: 3.0048018
• Molar Refractivity: 63.8881 cm^3
• Polarizability: 24.979528 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%