2,6-difluoropyridine-3-carboxylic acid

• ChemBase ID: 32075
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: c1c(nc(c(c1)C(=O)O)F)F
• Canonical SMILES: OC(=O)c1ccc(nc1F)F
• InChI: InChI=1S/C6H3F2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)
• InChIKey: IEVMFAWRTJEFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 2,6-difluoropyridine-3-carboxylic acid
• Synonyms: 2,6-Difluoropyridine-3-carboxylic acid; 2,6-Difluoropyridine-3-carboxylic acid; 3-Carboxy-2,6-difluoropyridine; 2,6-Difluoronicotinic acid 98%

Database IDs

• CAS Number: 171178-50-0
• MDL Number: MFCD08064047
• PubChem SID: 160995382
• PubChem CID: 10583070

CALCULATED PROPERTIES

• Acid pKa: 4.541243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48352176
• LogD (pH = 7.4): -1.2889156
• Log P: 1.4864215
• Molar Refractivity: 33.6195 cm^3
• Polarizability: 11.506721 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%