3-(4-chlorophenyl)-2-oxopropanoic acid

• ChemBase ID: 113737
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: C(=O)(C(=O)Cc1ccc(Cl)cc1)O
• Canonical SMILES: O=C(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C9H7ClO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: VRYUGTMBOLOQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-oxopropanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-oxopropanoic acid
• Synonyms: 3-(4-Chlorophenyl)-2-oxopropanoic acid

Database IDs

• CAS Number: 3617-01-4
• MDL Number: MFCD00969474
• PubChem SID: 162099260
• PubChem CID: 580535

CALCULATED PROPERTIES

• Acid pKa: 2.7968662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13943744
• LogD (pH = 7.4): -0.99003875
• Log P: 2.5042584
• Molar Refractivity: 47.5164 cm^3
• Polarizability: 18.383627 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Partition Coefficient: 1.818
• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%