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

• ChemBase ID: 279406
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: C(c1c(C(C(=O)O)C)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)C(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C10H9F3O2/c1-6(9(14)15)7-4-2-3-5-8(7)10(11,12)13/h2-6H,1H3,(H,14,15)
• InChIKey: JPPNPOBHKNSXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07787628
• PubChem SID: 164335316
• PubChem CID: 53446433

CALCULATED PROPERTIES

• Acid pKa: 3.8801696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4070143
• LogD (pH = 7.4): -0.1918946
• Log P: 3.0318289
• Molar Refractivity: 47.9138 cm^3
• Polarizability: 17.615873 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%