2,4-difluoro-5-nitropyridine

• ChemBase ID: 98024
• Molecular Formular: C5H2F2N2O2
• Molecular Mass: 160.0783864
• Monoisotopic Mass: 160.00843375
• SMILES: n1cc(c(cc1F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1F)F
• InChI: InChI=1S/C5H2F2N2O2/c6-3-1-5(7)8-2-4(3)9(10)11/h1-2H
• InChIKey: OLPMWQXRTRVQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-nitropyridine
• IUPAC Traditional name: 2,4-difluoro-5-nitropyridine
• Synonyms: 2,4-Difluoro-5-nitropyridine

Database IDs

• CAS Number: 60186-15-4
• PubChem SID: 162084497
• PubChem CID: 12275767

CALCULATED PROPERTIES

• Acid pKa: 19.867065
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3748921
• LogD (pH = 7.4): 1.3748921
• Log P: 1.3748921
• Molar Refractivity: 32.6733 cm^3
• Polarizability: 11.118998 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon