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

• ChemBase ID: 259315
• Molecular Formular: C9H6F2O3
• Molecular Mass: 200.1389464
• Monoisotopic Mass: 200.02850049
• SMILES: C(=O)(C(=O)Cc1cc(c(cc1)F)F)O
• Canonical SMILES: OC(=O)C(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C9H6F2O3/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: IVBQJZZQPLZJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09740093
• PubChem SID: 164315225
• PubChem CID: 16793275

CALCULATED PROPERTIES

• Acid pKa: 2.3904579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7844877
• LogD (pH = 7.4): -1.3297169
• Log P: 2.1856177
• Molar Refractivity: 43.1444 cm^3
• Polarizability: 16.066347 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.115

Product Information

• Purity: 95%