5-bromo-2-fluoro-3-nitropyridine

• ChemBase ID: 807272
• Molecular Formular: C5H2BrFN2O2
• Molecular Mass: 220.9839832
• Monoisotopic Mass: 219.92836753
• SMILES: n1c(c(cc(c1)Br)[N+](=O)[O-])F
• Canonical SMILES: Brc1cnc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C5H2BrFN2O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H
• InChIKey: SGDKTJPVCKQTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoro-3-nitropyridine
• IUPAC Traditional name: 5-bromo-2-fluoro-3-nitropyridine
• Synonyms: 5-BROMO-2-FLUORO-3-NITROPYRIDINE

Database IDs

• CAS Number: 1868-58-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0009427
• LogD (pH = 7.4): 2.0009427
• Log P: 2.0009427
• Molar Refractivity: 39.0755 cm^3
• Polarizability: 14.376928 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%