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

• ChemBase ID: 259681
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: C(=O)(C(=O)Cc1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)CC(=O)C(=O)O
• InChI: InChI=1S/C9H7ClO3/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: RQLSQGBGWWZKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-2-oxopropanoic acid
• IUPAC Traditional name: 3-(3-chlorophenyl)-2-oxopropanoic acid
• Synonyms: 3-(3-chlorophenyl)-2-oxopropanoic acid

Database IDs

• MDL Number: MFCD09737122
• PubChem SID: 164315591
• PubChem CID: 10465352

CALCULATED PROPERTIES

• Acid pKa: 2.796857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13944529
• LogD (pH = 7.4): -0.99003947
• Log P: 2.5042584
• Molar Refractivity: 47.5164 cm^3
• Polarizability: 18.38409 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%