5-fluoro-2-phenylbenzoic acid

• ChemBase ID: 259514
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: c1(c(ccc(c1)F)c1ccccc1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H9FO2/c14-10-6-7-11(12(8-10)13(15)16)9-4-2-1-3-5-9/h1-8H,(H,15,16)
• InChIKey: UMKQVJNACDJQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-phenylbenzoic acid
• IUPAC Traditional name: 5-fluoro-2-phenylbenzoic acid
• Synonyms: 5-fluoro-2-phenylbenzoic acid

Database IDs

• MDL Number: MFCD09042172
• PubChem SID: 164315424
• PubChem CID: 16768525

CALCULATED PROPERTIES

• Acid pKa: 3.3541281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2893852
• LogD (pH = 7.4): 0.0066954
• Log P: 3.420756
• Molar Refractivity: 58.6668 cm^3
• Polarizability: 23.244884 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 3.134

Product Information

• Purity: 95%