6-(4-fluorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811636
• Molecular Formular: C12H8FNO2
• Molecular Mass: 217.1958232
• Monoisotopic Mass: 217.05390672
• SMILES: OC(=O)c1ccc(nc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H8FNO2/c13-10-4-1-8(2-5-10)11-6-3-9(7-14-11)12(15)16/h1-7H,(H,15,16)
• InChIKey: LJIXMNTVEKBCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-fluorophenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(4-FLUOROPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 223127-24-0

CALCULATED PROPERTIES

• Acid pKa: 3.9413967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8298329
• LogD (pH = 7.4): -0.69769037
• Log P: 2.2329583
• Molar Refractivity: 56.1379 cm^3
• Polarizability: 22.35665 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%