2,3-dichloro-5-nitropyridine

• ChemBase ID: 22344
• Molecular Formular: C5H2Cl2N2O2
• Molecular Mass: 192.98758
• Monoisotopic Mass: 191.94933267
• SMILES: c1c(cnc(c1Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C5H2Cl2N2O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H
• InChIKey: XLPDVAVQKGDHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22353-40-8
• MDL Number: MFCD03840432
• PubChem SID: 160985651
• PubChem CID: 2763106

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: 15.413732 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52 °C; 50-52°C; 51-56 °C; 52 - 54°C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 1.914

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• 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
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H2Cl2N2O2

DETAILS

Sigma Aldrich - 724297

Packaging
1 g in glass bottle