2-fluoro-4-phenylbenzoic acid

• ChemBase ID: 258119
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: c1(c(cc(cc1)c1ccccc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1F)c1ccccc1
• InChI: InChI=1S/C13H9FO2/c14-12-8-10(6-7-11(12)13(15)16)9-4-2-1-3-5-9/h1-8H,(H,15,16)
• InChIKey: OCBXYYOULFLHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-phenylbenzoic acid
• IUPAC Traditional name: 2-fluoro-4-phenylbenzoic acid
• Synonyms: 3-fluoro-1,1'-biphenyl-4-carboxylic acid

Database IDs

• CAS Number: 137045-30-8
• MDL Number: MFCD07779362
• PubChem SID: 164314029
• PubChem CID: 11390290

CALCULATED PROPERTIES

• Acid pKa: 3.3157947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2529004
• LogD (pH = 7.4): -0.0019513775
• Log P: 3.420756
• Molar Refractivity: 58.6668 cm^3
• Polarizability: 23.244066 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 3.654

Product Information

• Purity: 95%