3,4,5-Tribromo-1-nitro-1H-pyrazole

Base Information

• Chemical Name: 3,4,5-Tribromo-1-nitro-1H-pyrazole
• CAS No.: 104599-40-8
• Molecular Formula: C3Br3N3O2
• Molecular Weight: 349.764
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID30547291
• Wikidata: Q82425416
• Mol file: 104599-40-8.mol

Synonyms:3,4,5-Tribromo-1-nitro-1H-pyrazole;104599-40-8;3,4,5-TRIBROMO-1-NITROPYRAZOLE;1-nitro-3,4,5-tribromopyrazole;1H-Pyrazole, 3,4,5-tribromo-1-nitro-;SCHEMBL5163294;DTXSID30547291;XTPFYEWNZFBALH-UHFFFAOYSA-N

Chemical Property of 3,4,5-Tribromo-1-nitro-1H-pyrazole

Chemical Property:

• Boiling Point: 447.7±55.0 °C(Predicted)
• PKA: -12.22±0.12(Predicted)
• PSA: 63.64000
• Density: 3.15±0.1 g/cm3(Predicted)
• LogP: 2.73360
• Storage Temp.: 2-8°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 348.75201
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

99% ^*data from raw suppliers

3,4,5-Tribromo-1-nitro-1H-pyrazole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(=C(N(N=C1Br)[N+](=O)[O-])Br)Br

Technology Process of 3,4,5-Tribromo-1-nitro-1H-pyrazole

There total 2 articles about 3,4,5-Tribromo-1-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:

3,4,5-tribromo-1H-pyrazole (17635-44-8) → 1-nitro-3,4,5-tribromo-1H-pyrazole (104599-40-8)

Guidance literature:

With nitric acid; acetic anhydride; In acetic acid; at 10 - 20 ℃; for 3.33333h; Inert atmosphere;

DOI:10.1021/jm901525b

Reference yield:

3,4,5-tribromo-1H-pyrazole (17635-44-8) → 1-acetyl-3,4,5-tribromo-1H-pyrazole (98136-32-4) + 1-nitro-3,4,5-tribromo-1H-pyrazole (104599-40-8)

Guidance literature:

With nitric acid; acetic acid; for 3h; Title compound not separated from byproducts; Ambient temperature;

DOI:10.1021/jo00374a029

Reference yield:

1-nitro-3,4,5-tribromo-1H-pyrazole (104599-40-8) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 3,4,5-tribromo-1H-pyrazole (17635-44-8) + bromobenzene (108-86-1,52753-63-6) + 3,5-dibromo-4-nitro-1H-pyrazole (104599-36-2) + 3,4,5-tribromo-1-phenyl-1H-pyrazole (51039-46-4) + 3,5-dibromo-4-nitro-1-phenyl-1H-pyrazole (104599-39-5)

Guidance literature:

In benzene; for 3h; Product distribution; Mechanism; Heating; other bromo-1-nitro-1H-pyrazoles; var. solvents, temp., time and reagents;

DOI:10.1021/jo00374a029

upstream raw materials:

3,4,5-tribromo-1H-pyrazole

Downstream raw materials:

3,4,5-tribromo-1H-pyrazole

bromobenzene

3,5-dibromo-4-nitro-1H-pyrazole

3,4,5-tribromo-1-phenyl-1H-pyrazole