2-chloro-4-nitropyridine

• ChemBase ID: 18904
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1cnc(cc1[N+](=O)[O-])Cl
• Canonical SMILES: Clc1nccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H3ClN2O2/c6-5-3-4(8(9)10)1-2-7-5/h1-3H
• InChIKey: LIEPVGBDUYKPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitropyridine
• IUPAC Traditional name: 2-chloro-4-nitropyridine
• Synonyms: 2-Chloro-4-nitropyridine; 2-Chloro-4-nitropyridine; 2-氯-4-硝基吡啶

Database IDs

• CAS Number: 23056-36-2
• MDL Number: MFCD00661454
• Beilstein Number: 120418
• PubChem SID: 24879667; 160982211
• PubChem CID: 735152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5197794
• LogD (pH = 7.4): 1.5197794
• Log P: 1.5197794
• Molar Refractivity: 36.0877 cm^3
• Polarizability: 13.38458 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-51°C; 50-54°C; 52 - 56°C; 52-56 °C(lit.)
• Flash Point: 106°C
• Hydrophobicity(logP): 1.31

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 557390

Application
Starting material used in a tetrabutylammonium salt denitration leading to fluoro-, hydroxy- and methoxypyridines.1
Packaging
1, 5 g in glass bottle