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

• ChemBase ID: 292198
• Molecular Formular: C14H8F2O4
• Molecular Mass: 278.2077264
• Monoisotopic Mass: 278.03906518
• SMILES: O=C(c1ccc(c2ccc(F)c(C(=O)O)c2)cc1F)O
• Canonical SMILES: OC(=O)c1ccc(cc1F)c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C14H8F2O4/c15-11-4-2-7(5-10(11)14(19)20)8-1-3-9(13(17)18)12(16)6-8/h1-6H,(H,17,18)(H,19,20)
• InChIKey: OIWAYUCBIWGOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261956-34-6
• MDL Number: MFCD18321502
• PubChem SID: 180677729
• PubChem CID: 53227375

CALCULATED PROPERTIES

• Acid pKa: 2.9654686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.198274
• LogD (pH = 7.4): -3.6413043
• Log P: 3.221041
• Molar Refractivity: 66.1394 cm^3
• Polarizability: 25.36381 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%