2-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 260069
• Molecular Formular: C10H7F3O3
• Molecular Mass: 232.1559896
• Monoisotopic Mass: 232.03472874
• SMILES: C(c1ccc(CC(=O)C(=O)O)cc1)(F)(F)F
• Canonical SMILES: O=C(C(=O)O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H7F3O3/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4H,5H2,(H,15,16)
• InChIKey: WKPBMQOVUPFRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid

Database IDs

• CAS Number: 120658-71-1
• MDL Number: MFCD08234689
• PubChem SID: 164315979
• PubChem CID: 16795674

CALCULATED PROPERTIES

• Acid pKa: 2.8760464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20388547
• LogD (pH = 7.4): -0.70952934
• Log P: 2.7780623
• Molar Refractivity: 48.6853 cm^3
• Polarizability: 17.825542 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.249

Product Information

• Purity: 95%