2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoic acid

• ChemBase ID: 258117
• Molecular Formular: C14H8F4O3
• Molecular Mass: 300.2051328
• Monoisotopic Mass: 300.040957
• SMILES: c1(c(cc(c2c(OC(F)(F)F)cccc2)cc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1F)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H8F4O3/c15-11-7-8(5-6-10(11)13(19)20)9-3-1-2-4-12(9)21-14(16,17)18/h1-7H,(H,19,20)
• InChIKey: OUQIQTSFCNUHCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042219
• PubChem SID: 164314027
• PubChem CID: 16768575

CALCULATED PROPERTIES

• Acid pKa: 3.250577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.622218
• LogD (pH = 7.4): 1.4157587
• Log P: 4.8518677
• Molar Refractivity: 61.7371 cm^3
• Polarizability: 25.171425 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 4.155

Product Information

• Purity: 95%