4-(4-carboxy-3-chlorophenyl)-2-fluorobenzoic acid

• ChemBase ID: 292233
• Molecular Formular: C14H8ClFO4
• Molecular Mass: 294.6623232
• Monoisotopic Mass: 294.00951464
• SMILES: O=C(c1ccc(c2ccc(C(=O)O)c(Cl)c2)cc1F)O
• Canonical SMILES: OC(=O)c1ccc(cc1F)c1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C14H8ClFO4/c15-11-5-7(1-3-9(11)13(17)18)8-2-4-10(14(19)20)12(16)6-8/h1-6H,(H,17,18)(H,19,20)
• InChIKey: MFEASKHAYHUMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-carboxy-3-chlorophenyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(4-carboxy-3-chlorophenyl)-2-fluorobenzoic acid
• Synonyms: 3-Chloro-3'-fluoro-[1,1'-biphenyl]-4,4'-dicarboxylic acid

Database IDs

• CAS Number: 1261964-19-5
• MDL Number: MFCD18321510
• PubChem SID: 180677764
• PubChem CID: 53227383

CALCULATED PROPERTIES

• Acid pKa: 2.8524237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9046379
• LogD (pH = 7.4): -3.2070007
• Log P: 3.6823835
• Molar Refractivity: 70.7278 cm^3
• Polarizability: 27.556389 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%