5-bromo-2-chloro-4-methyl-3-nitropyridine

• ChemBase ID: 67846
• Molecular Formular: C6H4BrClN2O2
• Molecular Mass: 251.46516
• Monoisotopic Mass: 249.91446706
• SMILES: c1(c(c(c(cn1)Br)C)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ncc(c1C)Br
• InChI: InChI=1S/C6H4BrClN2O2/c1-3-4(7)2-9-6(8)5(3)10(11)12/h2H,1H3
• InChIKey: BLJOCKNDWUTFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-4-methyl-3-nitropyridine
• IUPAC Traditional name: 5-bromo-2-chloro-4-methyl-3-nitropyridine
• Synonyms: 5-Bromo-2-chloro-4-methyl-3-nitropyridine

Database IDs

• CAS Number: 884495-15-1; 884495-15-2
• MDL Number: MFCD06659505
• PubChem SID: 162033581
• PubChem CID: 40786910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8019536
• LogD (pH = 7.4): 2.8019536
• Log P: 2.8019536
• Molar Refractivity: 48.7517 cm^3
• Polarizability: 18.231087 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%