5-bromo-2-chloro-3-nitropyridine

• ChemBase ID: 19177
• Molecular Formular: C5H2BrClN2O2
• Molecular Mass: 237.43858
• Monoisotopic Mass: 235.89881699
• SMILES: c1(c(cc(cn1)Br)[N+](=O)[O-])Cl
• Canonical SMILES: Brc1cnc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C5H2BrClN2O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H
• InChIKey: WWQQPSDIIVXFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-3-nitropyridine
• IUPAC Traditional name: 5-bromo-2-chloro-3-nitropyridine
• Synonyms: 5-Bromo-2-chloro-3-nitropyridine; 2-Chloro-3-nitro-5-bromopyridine; 5-bromo-2-chloro-3-nitro-pyridine; 5-Bromo-2-chloro-3-nitro-pyridine; 5-Bromo-2-chloro-3-nitropyridine

Database IDs

• CAS Number: 67443-38-3
• MDL Number: MFCD00222270
• PubChem SID: 160982484
• PubChem CID: 7019412

CALCULATED PROPERTIES

• Molar Refractivity: 43.7105 cm^3
• Polarizability: 16.52268 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.288532
• LogD (pH = 7.4): 2.288532
• Log P: 2.288532

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Brown Solid
• Melting Point: 61-63°C; 65-70 °C; 65-70°C; 69-72°C
• Hydrophobicity(logP): 2.034

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-36-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338

Product Information

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

DETAILS

Sigma Aldrich - 734756

Packaging
5 g in glass bottle