3-bromo-4-chloro-5-nitropyridine

• ChemBase ID: 51072
• Molecular Formular: C5H2BrClN2O2
• Molecular Mass: 237.43858
• Monoisotopic Mass: 235.89881699
• SMILES: c1c(c(c(cn1)[N+](=O)[O-])Cl)Br
• Canonical SMILES: [O-][N+](=O)c1cncc(c1Cl)Br
• InChI: InChI=1S/C5H2BrClN2O2/c6-3-1-8-2-4(5(3)7)9(10)11/h1-2H
• InChIKey: FTQGEZJTBYMEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chloro-5-nitropyridine
• IUPAC Traditional name: 3-bromo-4-chloro-5-nitropyridine
• Synonyms: 3-Bromo-4-chloro-5-nitropyridine

Database IDs

• CAS Number: 31872-63-6
• MDL Number: MFCD07368836
• PubChem SID: 162055835
• PubChem CID: 12510052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0683548
• LogD (pH = 7.4): 2.0683548
• Log P: 2.0683548
• Molar Refractivity: 42.6492 cm^3
• Polarizability: 16.486156 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C; 49-50°C
• Hydrophobicity(logP): 1.894

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%