2,5-dichloro-3-nitropyridine

• ChemBase ID: 66682
• Molecular Formular: C5H2Cl2N2O2
• Molecular Mass: 192.98758
• Monoisotopic Mass: 191.94933267
• SMILES: c1(c(cc(cn1)Cl)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1cnc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C5H2Cl2N2O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H
• InChIKey: OBUGJYJQJWMOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-nitropyridine
• IUPAC Traditional name: 2,5-dichloro-3-nitropyridine
• Synonyms: 2,5-Dichloro-3-nitropyridine; 2,5-Dichloro-3-nitro pyridine; 2,5-Dichloro-3-nitropyridine

Database IDs

• CAS Number: 21427-62-3
• MDL Number: MFCD06658963
• PubChem SID: 162032419
• PubChem CID: 8063331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1238241
• LogD (pH = 7.4): 2.1238241
• Log P: 2.1238241
• Molar Refractivity: 40.8925 cm^3
• Polarizability: 15.410887 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-45°C; 41 - 45°C; 41-45 °C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 1.884

Safety Information

• Storage Warning: Harmful/Corrosive/Store under Argon; IRRITANT
• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 25-37/38-41
• Safety Statements: 26-36/37/39-45
• 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%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H2Cl2N2O2

DETAILS

Sigma Aldrich - 730548

Packaging
5 g in glass bottle