3-(4-carboxyphenyl)-4-fluorobenzoic acid

• ChemBase ID: 292230
• Molecular Formular: C14H9FO4
• Molecular Mass: 260.2172632
• Monoisotopic Mass: 260.04848699
• SMILES: O=C(c1ccc(c2c(F)ccc(C(=O)O)c2)cc1)O
• Canonical SMILES: Fc1ccc(cc1c1ccc(cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C14H9FO4/c15-12-6-5-10(14(18)19)7-11(12)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)(H,18,19)
• InChIKey: VBAURUWJCUZANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carboxyphenyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 3-(4-carboxyphenyl)-4-fluorobenzoic acid
• Synonyms: 6-Fluoro-[1,1'-biphenyl]-3,4'-dicarboxylic acid

Database IDs

• CAS Number: 1261941-47-2
• MDL Number: MFCD18312667
• PubChem SID: 180677761
• PubChem CID: 53218393

CALCULATED PROPERTIES

• Acid pKa: 3.7646449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20107335
• LogD (pH = 7.4): -3.1475906
• Log P: 3.0783389
• Molar Refractivity: 65.923 cm^3
• Polarizability: 25.611649 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%