2-nitropyridine

• ChemBase ID: 77827
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: n1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccn1
• InChI: InChI=1S/C5H4N2O2/c8-7(9)5-3-1-2-4-6-5/h1-4H
• InChIKey: HLTDBMHJSBSAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitropyridine
• IUPAC Traditional name: 2-nitropyridine
• Synonyms: 2-Nitropyridine; 2-Nitropyridine; 2-硝基吡啶

Database IDs

• CAS Number: 15009-91-3
• MDL Number: MFCD00160414
• PubChem SID: 162042680
• PubChem CID: 26998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2900151
• LogD (pH = 7.4): 1.2900151
• Log P: 1.2900151
• Molar Refractivity: 31.5393 cm^3
• Polarizability: 11.365158 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-72 °C; 69-73°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• German water hazard class: 3
• 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 Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4N2O2

DETAILS

Sigma Aldrich - 736104

Packaging
1 g in glass bottle