3,6-difluoropyridine-2-carboxylic acid

• ChemBase ID: 28684
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: c1c(nc(c(c1)F)C(=O)O)F
• Canonical SMILES: Fc1ccc(c(n1)C(=O)O)F
• InChI: InChI=1S/C6H3F2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)
• InChIKey: FSXFZWBQCAGFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 851386-45-3
• MDL Number: MFCD09031176
• PubChem SID: 160991991
• PubChem CID: 11286608

CALCULATED PROPERTIES

• Acid pKa: 3.8431196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18222034
• LogD (pH = 7.4): -1.7637072
• Log P: 1.4783412
• Molar Refractivity: 32.2328 cm^3
• Polarizability: 11.513165 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-152 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H3F2NO2

DETAILS

Sigma Aldrich - 739774

包装
1 g in glass bottle