3-Nitro-1H-pyrazole

Base Information

• Chemical Name: 3-Nitro-1H-pyrazole
• CAS No.: 26621-44-3
• Molecular Formula: C3H3N3O2
• Molecular Weight: 113.076
• Hs Code.: 2933199090
• European Community (EC) Number: 640-509-0
• DSSTox Substance ID: DTXSID20181168
• Nikkaji Number: J479.005G,J479.006E
• Mol file: 26621-44-3.mol

Synonyms:3-nitropyrazole;DJW 94;DJW-94

Chemical Property of 3-Nitro-1H-pyrazole

Chemical Property:

• Appearance/Colour: light brown powder
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 173-175 °C
• Refractive Index: 1.612
• Boiling Point: 333.962 °C at 760 mmHg
• PKA: 8.32±0.10(Predicted)
• Flash Point: 155.775 °C
• PSA: 74.50000
• Density: 1.553 g/cm³
• LogP: 0.84110
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 113.022526347
• Heavy Atom Count: 8
• Complexity: 99.2

Purity/Quality:

99% ^*data from raw suppliers

3-Nitro-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 22-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(NN=C1)[N+](=O)[O-]

Technology Process of 3-Nitro-1H-pyrazole

There total 12 articles about 3-Nitro-1H-pyrazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

1-nitro-1H-pyrazole (7119-95-1) → 3-nitro-1H-pyrazole (26621-44-3)

Guidance literature:

at 200 ℃; for 0.0833333h; under 1500.15 Torr; Pressure; Sealed tube; Microwave irradiation;

Reference yield: 87.0%

NH-pyrazole (288-13-1) → 4-nitro-1H-pyrazole (2075-46-9) + 3-nitro-1H-pyrazole (26621-44-3)

Guidance literature:

With bismuth(III) nitrate; In tetrahydrofuran; at 20 ℃; for 2.5h;

DOI:10.1016/j.catcom.2011.12.016

Reference yield: 87.0%

3-aminopyrazole (1820-80-0,916420-28-5) → 3-nitro-1H-pyrazole (26621-44-3)

Guidance literature:

With oxone||potassium monopersulfate triple salt; In water; at 40 ℃; for 18h; Green chemistry;

DOI:10.1021/op5000754

upstream raw materials:

1-nitro-1H-pyrazole

1,3-dinitro-1H-pyrazole

NH-pyrazole

3-aminopyrazole

Downstream raw materials:

1-acetonyl-3-nitropyrazole

4-bromo-3-nitro-1H-pyrazole

1-amino-5-nitropyrazole

N-amino-3-nitropyrazole