2,6-difluoropyridine-4-carboxylic acid

• ChemBase ID: 38354
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: c1c(nc(cc1C(=O)O)F)F
• Canonical SMILES: OC(=O)c1cc(F)nc(c1)F
• InChI: InChI=1S/C6H3F2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)
• InChIKey: UDPPKJDEENEJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 2,6-difluoropyridine-4-carboxylic acid
• Synonyms: 2,6-Difluoropyridine-4-carboxylic acid; 2,6-Difluoropyridine-4-carboxylic acid; 2,6-Difluoroisonicotinic acid

Database IDs

• CAS Number: 88912-23-6
• MDL Number: MFCD09864665
• PubChem SID: 161001661
• PubChem CID: 22157826

CALCULATED PROPERTIES

• Acid pKa: 3.5194623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48653445
• LogD (pH = 7.4): -1.8830599
• Log P: 1.4864215
• Molar Refractivity: 33.6195 cm^3
• Polarizability: 11.506374 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%