2-oxo-3-[2-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 266630
• Molecular Formular: C10H7F3O3
• Molecular Mass: 232.1559896
• Monoisotopic Mass: 232.03472874
• SMILES: C(c1c(CC(=O)C(=O)O)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H7F3O3/c11-10(12,13)7-4-2-1-3-6(7)5-8(14)9(15)16/h1-4H,5H2,(H,15,16)
• InChIKey: YCQJVXACFPOZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD09740621
• PubChem SID: 164322540
• PubChem CID: 16793797

CALCULATED PROPERTIES

• Acid pKa: 2.8760242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20386593
• LogD (pH = 7.4): -0.70953137
• Log P: 2.7780623
• Molar Refractivity: 48.6853 cm^3
• Polarizability: 17.82555 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.407

Product Information

• Purity: 95%