2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoic acid

• ChemBase ID: 258142
• Molecular Formular: C14H8F4O2
• Molecular Mass: 284.2057328
• Monoisotopic Mass: 284.04604238
• SMILES: c1(c(cc(c2cc(C(F)(F)F)ccc2)cc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1F)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8F4O2/c15-12-7-9(4-5-11(12)13(19)20)8-2-1-3-10(6-8)14(16,17)18/h1-7H,(H,19,20)
• InChIKey: FOMRSNDIYBAOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoic acid
• IUPAC Traditional name: 2-fluoro-4-[3-(trifluoromethyl)phenyl]benzoic acid
• Synonyms: 3-fluoro-3'-(trifluoromethyl)-1,1'-biphenyl-4-carboxylic acid

Database IDs

• MDL Number: MFCD09042339
• PubChem SID: 164314052
• PubChem CID: 16768711

CALCULATED PROPERTIES

• Acid pKa: 3.31195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1270957
• LogD (pH = 7.4): 0.87506217
• Log P: 4.2986045
• Molar Refractivity: 64.6405 cm^3
• Polarizability: 24.393362 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 4.54

Product Information

• Purity: 95%