3-(2-chlorophenyl)-3-oxopropanoic acid

• ChemBase ID: 798061
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: C(=O)(CC(=O)c1c(cccc1)Cl)O
• Canonical SMILES: OC(=O)CC(=O)c1ccccc1Cl
• InChI: InChI=1S/C9H7ClO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: WQIJVLLYFOYDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-oxopropanoic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-oxopropanoic acid
• Synonyms: 3-(2-Chloro-phenyl)-3-oxo-propionic acid

Database IDs

• CAS Number: 76103-96-3

CALCULATED PROPERTIES

• Acid pKa: 3.4165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.044621028
• LogD (pH = 7.4): -1.3715192
• Log P: 2.0271664
• Molar Refractivity: 47.6097 cm^3
• Polarizability: 18.382082 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%