4-(2-chlorophenyl)-4-oxobutanoic acid

• ChemBase ID: 796375
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: C(=O)(CCC(=O)c1c(cccc1)Cl)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccccc1Cl
• InChI: InChI=1S/C10H9ClO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
• InChIKey: JIFTXSSZTRPMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2-chlorophenyl)-4-oxobutanoic acid
• Synonyms: 4-(2-Chlorophenyl)-4-oxobutanoic acid

Database IDs

• CAS Number: 106263-50-7

CALCULATED PROPERTIES

• Acid pKa: 3.694783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15595384
• LogD (pH = 7.4): -1.347767
• Log P: 1.9598007
• Molar Refractivity: 52.1589 cm^3
• Polarizability: 20.206133 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%