4-(3-carboxy-5-fluorophenyl)-2-fluorobenzoic acid

• ChemBase ID: 292241
• Molecular Formular: C14H8F2O4
• Molecular Mass: 278.2077264
• Monoisotopic Mass: 278.03906518
• SMILES: O=C(c1ccc(c2cc(F)cc(C(=O)O)c2)cc1F)O
• Canonical SMILES: Fc1cc(cc(c1)c1ccc(c(c1)F)C(=O)O)C(=O)O
• InChI: InChI=1S/C14H8F2O4/c15-10-4-8(3-9(5-10)13(17)18)7-1-2-11(14(19)20)12(16)6-7/h1-6H,(H,17,18)(H,19,20)
• InChIKey: IGQUFUDCEOBZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-carboxy-5-fluorophenyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(3-carboxy-5-fluorophenyl)-2-fluorobenzoic acid
• Synonyms: 3',5-Difluoro-[1,1'-biphenyl]-3,4'-dicarboxylic acid

Database IDs

• CAS Number: 1261978-52-2
• MDL Number: MFCD18321471
• PubChem SID: 180677772
• PubChem CID: 53227343

CALCULATED PROPERTIES

• Acid pKa: 3.1474357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78026485
• LogD (pH = 7.4): -3.5181394
• Log P: 3.221041
• Molar Refractivity: 66.1394 cm^3
• Polarizability: 25.365082 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%