2-fluoro-4-(4-fluorophenyl)benzoic acid

• ChemBase ID: 271190
• Molecular Formular: C13H8F2O2
• Molecular Mass: 234.1982264
• Monoisotopic Mass: 234.04923594
• SMILES: c1(c(cc(c2ccc(cc2)F)cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C13H8F2O2/c14-10-4-1-8(2-5-10)9-3-6-11(13(16)17)12(15)7-9/h1-7H,(H,16,17)
• InChIKey: VHYXMXAOCUVYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(4-fluorophenyl)benzoic acid
• IUPAC Traditional name: 2-fluoro-4-(4-fluorophenyl)benzoic acid
• Synonyms: 2-fluoro-4-(4-fluorophenyl)benzoic acid

Database IDs

• MDL Number: MFCD12859219
• PubChem SID: 164327100
• PubChem CID: 46312327

CALCULATED PROPERTIES

• Acid pKa: 3.3204827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4000583
• LogD (pH = 7.4): 0.14177653
• Log P: 3.563458
• Molar Refractivity: 58.8832 cm^3
• Polarizability: 22.929274 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 3.804

Product Information

• Purity: 95%