3-bromo-2-chloro-5-nitropyridine

• ChemBase ID: 22272
• Molecular Formular: C5H2BrClN2O2
• Molecular Mass: 237.43858
• Monoisotopic Mass: 235.89881699
• SMILES: c1(cnc(c(c1)Br)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)Br)Cl
• InChI: InChI=1S/C5H2BrClN2O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H
• InChIKey: PTTQIUHVDDBART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chloro-5-nitropyridine
• IUPAC Traditional name: 3-bromo-2-chloro-5-nitropyridine
• Synonyms: 3-Bromo-2-chloro-5-nitropyridine; 3-Bromo-2-chloro-5-nitropyridine 98%; 3-Bromo-2-chloro-5-nitropyridine

Database IDs

• CAS Number: 5470-17-7
• MDL Number: MFCD00233989
• PubChem SID: 160985579
• PubChem CID: 230889

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.288532
• LogD (pH = 7.4): 2.288532
• Log P: 2.288532
• Molar Refractivity: 43.7105 cm^3
• Polarizability: 16.511642 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 58°C; 66-70 °C; 67-68°C
• Hydrophobicity(logP): 2.044

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 25-41
• Safety Statements: 26-39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H2BrClN2O2

DETAILS

Sigma Aldrich - 730157

Packaging
1 g in glass bottle