3-nitropyridine

• ChemBase ID: 175416
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: c1cncc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccnc1
• InChI: InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H
• InChIKey: QLILRKBRWXALIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridine
• IUPAC Traditional name: 3-nitropyridine
• Synonyms: 3-Nitropyridine; 5-Nitropyridine; 3-Nitropyridine; 3-硝基吡啶

Database IDs

• CAS Number: 2530-26-9
• MDL Number: MFCD00234974
• Beilstein Number: 111969
• PubChem SID: 164231326
• PubChem CID: 137630

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6955562
• LogD (pH = 7.4): 0.69555753
• Log P: 0.6955576
• Molar Refractivity: 30.2216 cm^3
• Polarizability: 11.356794 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42°C
• Boiling Point: 216°C
• Density: 1.330

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21-25-36/37/38
• Safety Statements: 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - N519900

Used in the novel synthesis of biologically active nitro heterocyclic compounds.

REFERENCES

• Pawar, N., et al.: Eur. J. Pharm. Sci., 21, 115 (2004)
• Badgujar, D., et al.: J. Sci. Ind. Res., 66, 250 (2004)