2-bromo-5-chloro-3-nitropyridine

• ChemBase ID: 21947
• Molecular Formular: C5H2BrClN2O2
• Molecular Mass: 237.43858
• Monoisotopic Mass: 235.89881699
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])Br)Cl
• Canonical SMILES: Clc1cnc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C5H2BrClN2O2/c6-5-4(9(10)11)1-3(7)2-8-5/h1-2H
• InChIKey: VFMIDVIAQMFGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75806-86-9
• MDL Number: MFCD07368982
• PubChem SID: 160985254
• PubChem CID: 280681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.273877
• LogD (pH = 7.4): 2.273877
• Log P: 2.273877
• Molar Refractivity: 43.4914 cm^3
• Polarizability: 16.508562 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.984

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%; 97%
• Empirical Formula (Hill Notation): C5H2BrClN2O2

DETAILS

Sigma Aldrich - ADE000433

Other Notes
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