6-(3-fluorophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811500
• Molecular Formular: C12H8FNO2
• Molecular Mass: 217.1958232
• Monoisotopic Mass: 217.05390672
• SMILES: n1c(cccc1c1cc(ccc1)F)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H8FNO2/c13-9-4-1-3-8(7-9)10-5-2-6-11(14-10)12(15)16/h1-7H,(H,15,16)
• InChIKey: LNVROFCFAZOMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(3-fluorophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(3-FLUOROPHENYL)PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 887982-40-3

CALCULATED PROPERTIES

• Acid pKa: 0.9384364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0746602
• LogD (pH = 7.4): -0.34437072
• Log P: 1.8477036
• Molar Refractivity: 55.7659 cm^3
• Polarizability: 22.364748 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%