2-bromo-5-fluoro-3-nitropyridine

• ChemBase ID: 68894
• Molecular Formular: C5H2BrFN2O2
• Molecular Mass: 220.9839832
• Monoisotopic Mass: 219.92836753
• SMILES: c1(c(cc(cn1)F)[N+](=O)[O-])Br
• Canonical SMILES: Fc1cnc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C5H2BrFN2O2/c6-5-4(9(10)11)1-3(7)2-8-5/h1-2H
• InChIKey: XJFDIIHIXNIWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoro-3-nitropyridine
• IUPAC Traditional name: 2-bromo-5-fluoro-3-nitropyridine
• Synonyms: 2-Bromo-5-fluoro-3-nitropyridine

Database IDs

• CAS Number: 652160-72-0
• MDL Number: MFCD05662387
• PubChem SID: 162034624
• PubChem CID: 20791243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8125342
• LogD (pH = 7.4): 1.8125342
• Log P: 1.8125342
• Molar Refractivity: 38.903 cm^3
• Polarizability: 14.426512 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%