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

• ChemBase ID: 236218
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: C(c1cc(C(C(=O)O)CC)ccc1)(F)(F)F
• Canonical SMILES: CCC(c1cccc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H11F3O2/c1-2-9(10(15)16)7-4-3-5-8(6-7)11(12,13)14/h3-6,9H,2H2,1H3,(H,15,16)
• InChIKey: MVESVVUZSZNCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16316297
• PubChem SID: 164292128
• PubChem CID: 14552806

CALCULATED PROPERTIES

• Acid pKa: 4.0236998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9896562
• LogD (pH = 7.4): 0.33107886
• Log P: 3.4763975
• Molar Refractivity: 52.5148 cm^3
• Polarizability: 19.410307 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 3.135

Product Information

• Purity: 95%