5,6-difluoropyridine-2-carboxylic acid

• ChemBase ID: 804567
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: n1c(ccc(c1F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(n1)F)F
• InChI: InChI=1S/C6H3F2NO2/c7-3-1-2-4(6(10)11)9-5(3)8/h1-2H,(H,10,11)
• InChIKey: NWMYBARTEFULTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 5,6-difluoropyridine-2-carboxylic acid
• Synonyms: 5,6-DIFLUOROPYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 851386-38-4

CALCULATED PROPERTIES

• Acid pKa: 3.6181037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39954963
• LogD (pH = 7.4): -1.858295
• Log P: 1.4783412
• Molar Refractivity: 32.2328 cm^3
• Polarizability: 11.509038 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%