5-chloro-2-nitropyridine

• ChemBase ID: 70037
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1(ccc(cn1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(nc1)[N+](=O)[O-]
• InChI: InChI=1S/C5H3ClN2O2/c6-4-1-2-5(7-3-4)8(9)10/h1-3H
• InChIKey: YUBHMOQVHOODEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-nitropyridine
• IUPAC Traditional name: 5-chloro-2-nitropyridine
• Synonyms: 5-Chloro-2-nitropyridine; 3-Bromophenyl methyl sulphone; 5-Chloro-2-nitropyridine 97+%; 5-Chloro-2-nitropyridine; 5-氯-2-硝基吡啶

Database IDs

• CAS Number: 52092-47-4
• MDL Number: MFCD03092916
• PubChem SID: 162035762
• PubChem CID: 259806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8940598
• LogD (pH = 7.4): 1.8940598
• Log P: 1.8940598
• Molar Refractivity: 35.3399 cm^3
• Polarizability: 13.349332 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-123 °C; 120-123°C; 120-123°C; 121 - 123°C
• Hydrophobicity(logP): 1.31

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 22-36/37/38-41-50
• Safety Statements: 26-36/37; 26-37/39-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H400; H302-H315-H319-H335
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338; P280H-P305+P351+P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3ClN2O2

DETAILS

Sigma Aldrich - 714585

Packaging
5 g in glass bottle