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

• ChemBase ID: 277458
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: C(c1ccc(CC(C(=O)O)C)cc1)(F)(F)F
• Canonical SMILES: CC(C(=O)O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H11F3O2/c1-7(10(15)16)6-8-2-4-9(5-3-8)11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16)
• InChIKey: KOPLOHWBAJQCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16077273
• PubChem SID: 164333368
• PubChem CID: 53275959

CALCULATED PROPERTIES

• Acid pKa: 4.108354
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.070625
• LogD (pH = 7.4): 0.38272858
• Log P: 3.4763975
• Molar Refractivity: 52.5148 cm^3
• Polarizability: 19.411894 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 3.095

Product Information

• Purity: 95%