2-(3-fluorophenyl)benzoic acid

• ChemBase ID: 93924
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: O=C(c1c(cccc1)c1cc(ccc1)F)O
• Canonical SMILES: Fc1cccc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H9FO2/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(11)13(15)16/h1-8H,(H,15,16)
• InChIKey: GEZNPQHOTCPFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)benzoic acid
• IUPAC Traditional name: 2-(3-fluorophenyl)benzoic acid
• Synonyms: 2-Carboxy-3'-fluorobiphenyl; 2-(3-Fluorophenyl)benzoic acid; 3'-Fluoro-[1,1'-biphenyl]-2-carboxylic acid

Database IDs

• CAS Number: 2094-03-3
• MDL Number: MFCD03426488
• PubChem SID: 162080579
• PubChem CID: 2782684

CALCULATED PROPERTIES

• Acid pKa: 3.6683636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5913893
• LogD (pH = 7.4): 0.10281269
• Log P: 3.420756
• Molar Refractivity: 58.6668 cm^3
• Polarizability: 23.246962 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant