3-(3,4-dichlorophenyl)-2-oxopropanoic acid

• ChemBase ID: 259133
• Molecular Formular: C9H6Cl2O3
• Molecular Mass: 233.04814
• Monoisotopic Mass: 231.96939941
• SMILES: C(=O)(C(=O)Cc1cc(c(cc1)Cl)Cl)O
• Canonical SMILES: OC(=O)C(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H6Cl2O3/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: VXGFACIYULBZRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)-2-oxopropanoic acid
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)-2-oxopropanoic acid
• Synonyms: 3-(3,4-dichlorophenyl)-2-oxopropanoic acid

Database IDs

• MDL Number: MFCD09729220
• PubChem SID: 164315043
• PubChem CID: 15024029

CALCULATED PROPERTIES

• Acid pKa: 2.4556913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18637852
• LogD (pH = 7.4): -0.40478233
• Log P: 3.108303
• Molar Refractivity: 52.3212 cm^3
• Polarizability: 20.368004 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%