3-Methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole

Base Information

• Chemical Name: 3-Methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole
• CAS No.: 81400-95-5
• Molecular Formula: C9H7N3O3
• Molecular Weight: 205.173
• DSSTox Substance ID: DTXSID40521648
• Wikidata: Q82386244

Synonyms:3-Methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole;81400-95-5;DTXSID40521648

Chemical Property of 3-Methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 205.04874109
• Heavy Atom Count: 15
• Complexity: 235

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NON=C1C2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of 3-Methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole

There total 3 articles about 3-Methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole 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: 85.0%

3-phenyl-4-methylfurazan (10349-09-4) → 3-(4'-nitrophenyl)-4-methylfurazan (81400-95-5)

Guidance literature:

With nitric acid; at 50 ℃; for 0.5h;

DOI:10.1007/BF00513282

Reference yield:

3-phenyl-4-methylfurazan (10349-09-4) → 3-(2'-nitrophenyl)-4-methylfurazan (88059-56-7) + 3-(3'-nitrophenyl)-4-methylfurazan (88059-57-8) + 3-(4'-nitrophenyl)-4-methylfurazan (81400-95-5)

Guidance literature:

With nitric acid; at -5 ℃; for 0.25h; Yield given. Yields of byproduct given;

DOI:10.1002/jhet.5570200554

Reference yield:

phenylmethylglyoxime diacetate → 3-(4'-nitrophenyl)-4-methylfurazan (81400-95-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 30percent NaOH / 2 h / Heating

2: 85 percent / 96percent HNO₃ / 0.5 h / 50 °C

With sodium hydroxide; nitric acid;

DOI:10.1007/BF00513282

upstream raw materials:

3-phenyl-4-methylfurazan

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