4-bromo-3-chloro-5-nitropyridine

• ChemBase ID: 136631
• Molecular Formular: C5H2BrClN2O2
• Molecular Mass: 237.43858
• Monoisotopic Mass: 235.89881699
• SMILES: c1c(c(c(cn1)Cl)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cncc(c1Br)Cl
• InChI: InChI=1S/C5H2BrClN2O2/c6-5-3(7)1-8-2-4(5)9(10)11/h1-2H
• InChIKey: BFEIQRUZMAVRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072141-30-0
• MDL Number: MFCD11052835
• PubChem SID: 162230901
• PubChem CID: 45361731

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: 43.6534 cm^3
• Polarizability: 16.473467 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H2BrClN2O2

DETAILS

Sigma Aldrich - ADE000445

Other Notes
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