5-Methyl-4-nitroisoxazole

Base Information

• Chemical Name: 5-Methyl-4-nitroisoxazole
• CAS No.: 1122-06-1
• Molecular Formula: C4H4N2O3
• Molecular Weight: 128.087
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80510834
• Nikkaji Number: J2.568.290D
• Wikidata: Q82369359
• Mol file: 1122-06-1.mol

Synonyms:5-Methyl-4-nitroisoxazole;1122-06-1;5-Methyl-4-nitro-1,2-oxazole;SCHEMBL1713176;DTXSID80510834;CS-0451277;FT-0742529

Chemical Property of 5-Methyl-4-nitroisoxazole

Chemical Property:

• Boiling Point: 40 °C(Press: 0.4 Torr)
• PKA: -5.23±0.50(Predicted)
• PSA: 71.85000
• Density: 1.368±0.06 g/cm3(Predicted)
• LogP: 1.41440
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 128.02219199
• Heavy Atom Count: 9
• Complexity: 122

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Methyl-4-nitroisoxazole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=NO1)[N+](=O)[O-]

Technology Process of 5-Methyl-4-nitroisoxazole

There total 1 articles about 5-Methyl-4-nitroisoxazole 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: 80.0%

5-methylisoxazole (5765-44-6) → 4-nitro-5-methylisoxazole (1122-06-1)

Guidance literature:

With sulfuric acid; nitric acid; Ambient temperature;

DOI:10.1021/jo00392a025

Reference yield: 86.0%

4-nitro-5-methylisoxazole (1122-06-1) + methylhydrazine (60-34-4) → 5-amino-1,3-dimethyl-4-nitro-1H-pyrazole (76689-64-0)

Guidance literature:

In ethanol; for 15h; Heating;

DOI:10.1055/s-2008-1032187

Reference yield: 81.0%

4-nitro-5-methylisoxazole (1122-06-1) + phenylhydrazine (100-63-0) → 5-amino-3-methyl-4-nitro-1-phenyl-1H-pyrazole (108161-10-0)

Guidance literature:

In ethanol; for 15h; Heating;

DOI:10.1055/s-2008-1032187

upstream raw materials:

5-methylisoxazole

Downstream raw materials:

5-amino-3-methyl-4-nitro-1-phenyl-1H-pyrazole

nitroacetic acid ethyl ester

ethyl acetate

2-nitro-3-phenylamino-2-butenenitrile

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