6-(2,4-difluorophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811525
• Molecular Formular: C12H7F2NO2
• Molecular Mass: 235.1862864
• Monoisotopic Mass: 235.04448491
• SMILES: n1c(cccc1c1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H7F2NO2/c13-7-4-5-8(9(14)6-7)10-2-1-3-11(15-10)12(16)17/h1-6H,(H,16,17)
• InChIKey: FUNOQGWVZGTACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,4-difluorophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(2,4-difluorophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(2,4-DIFLUOROPHENYL)PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 887983-05-3

CALCULATED PROPERTIES

• Acid pKa: 0.7952459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2393591
• LogD (pH = 7.4): -0.21492241
• Log P: 3.1174862
• Molar Refractivity: 55.9823 cm^3
• Polarizability: 22.089258 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%