5-fluoro-2-(4-fluorobenzoyl)benzoic acid

• ChemBase ID: 100644
• Molecular Formular: C14H8F2O3
• Molecular Mass: 262.2083264
• Monoisotopic Mass: 262.04415056
• SMILES: O=C(c1ccc(cc1)F)c1ccc(cc1C(=O)O)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1ccc(cc1C(=O)O)F
• InChI: InChI=1S/C14H8F2O3/c15-9-3-1-8(2-4-9)13(17)11-6-5-10(16)7-12(11)14(18)19/h1-7H,(H,18,19)
• InChIKey: OVYNQAVXSMQBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(4-fluorobenzoyl)benzoic acid
• IUPAC Traditional name: 5-fluoro-2-(4-fluorobenzoyl)benzoic acid
• Synonyms: 5-Fluoro-2-(4-fluorobenzoyl)benzoic acid; 4,4'-Difluorobenzophenone-2-carboxylic acid 97%

Database IDs

• MDL Number: MFCD01935981
• PubChem SID: 162087784
• PubChem CID: 2774469

CALCULATED PROPERTIES

• Acid pKa: 3.1433077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.045224
• LogD (pH = 7.4): -0.07930808
• Log P: 3.3755856
• Molar Refractivity: 64.3225 cm^3
• Polarizability: 23.747932 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C

Safety Information

• Storage Warning: Irritant