3-(3-fluorophenyl)benzoic acid

• ChemBase ID: 93926
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: O=C(c1cccc(c1)c1cccc(c1)F)O
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H9FO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: MZZYPWIFSCZUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 168619-04-3
• MDL Number: MFCD03424608
• PubChem SID: 162080581
• PubChem CID: 2782685

CALCULATED PROPERTIES

• Acid pKa: 3.997372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9087509
• LogD (pH = 7.4): 0.26018053
• Log P: 3.420756
• Molar Refractivity: 58.6668 cm^3
• Polarizability: 23.242113 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: 98%