3-[2-(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 277266
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: C(c1c(C(CC(=O)O)C)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)CC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C11H11F3O2/c1-7(6-10(15)16)8-4-2-3-5-9(8)11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16)
• InChIKey: DNTYTMBASWRZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172900
• PubChem SID: 164333176
• PubChem CID: 43211338

CALCULATED PROPERTIES

• Acid pKa: 4.145239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8497882
• LogD (pH = 7.4): 0.15047193
• Log P: 3.2204304
• Molar Refractivity: 52.4889 cm^3
• Polarizability: 19.411545 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 3.185

Product Information

• Purity: 95%