3-(4-fluorophenyl)benzoic acid

• ChemBase ID: 93928
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: O=C(c1cccc(c1)c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H9FO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,(H,15,16)
• InChIKey: YUQPLNXKGVRIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)benzoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)benzoic acid
• Synonyms: 4'-fluorobiphenyl-3-carboxylic acid; 4'-Fluoro-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 10540-39-3
• MDL Number: MFCD00452724
• PubChem SID: 162080583
• PubChem CID: 2782688

CALCULATED PROPERTIES

• Acid pKa: 3.999009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9103228
• LogD (pH = 7.4): 0.26111785
• Log P: 3.420756
• Molar Refractivity: 58.6668 cm^3
• Polarizability: 23.239656 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%