2,5-dibromo-4-methyl-3-nitropyridine

• ChemBase ID: 65477
• Molecular Formular: C6H4Br2N2O2
• Molecular Mass: 295.91616
• Monoisotopic Mass: 293.86395138
• SMILES: c1(c(c(c(cn1)Br)C)[N+](=O)[O-])Br
• Canonical SMILES: Brc1cnc(c(c1C)[N+](=O)[O-])Br
• InChI: InChI=1S/C6H4Br2N2O2/c1-3-4(7)2-9-6(8)5(3)10(11)12/h2H,1H3
• InChIKey: MFWWZPPJIRAWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-4-methyl-3-nitropyridine
• IUPAC Traditional name: 2,5-dibromo-4-methyl-3-nitropyridine
• Synonyms: 2,5-Dibromo-4-methyl-3-nitropyridine

Database IDs

• CAS Number: 947534-69-2
• MDL Number: MFCD09839233
• PubChem SID: 162031216
• PubChem CID: 29919315

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9520063
• LogD (pH = 7.4): 2.9520063
• Log P: 2.9520063
• Molar Refractivity: 52.3548 cm^3
• Polarizability: 19.370708 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67°C
• Boiling Point: 291°C
• Density: 2.067
• Refractive Index: 1.632

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%