3-Phenyl-5-(trinitromethyl)-1,2,4-oxadiazole

Base Information

• Chemical Name: 3-Phenyl-5-(trinitromethyl)-1,2,4-oxadiazole
• CAS No.: 110621-89-1
• Molecular Formula: C9H5N5O7
• Molecular Weight: 295.168
• DSSTox Substance ID: DTXSID00547329
• Wikidata: Q82425480
• Mol file: 110621-89-1.mol

Synonyms:3-Phenyl-5-(trinitromethyl)-1,2,4-oxadiazole;110621-89-1;DTXSID00547329;5-trinitromethyl-3-phenyl-1,2,4-oxadiazole

Chemical Property of 3-Phenyl-5-(trinitromethyl)-1,2,4-oxadiazole

Chemical Property:

• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 295.01889752
• Heavy Atom Count: 21
• Complexity: 399

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NOC(=N2)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]

Technology Process of 3-Phenyl-5-(trinitromethyl)-1,2,4-oxadiazole

There total 1 articles about 3-Phenyl-5-(trinitromethyl)-1,2,4-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: 64.0%

benzonitrile oxide (873-67-6) + trinitroacetonitrile (630-72-8) → 3-phenyl-5-trinitromethyl-1,2,4-oxadiazole (110621-89-1)

Guidance literature:

In diethyl ether; at 22 ℃; for 24h;

Reference yield: 90.0%

3-phenyl-5-trinitromethyl-1,2,4-oxadiazole (110621-89-1) → potassium trinitromethanide (14268-23-6) + 3-phenyl-1,2,4-oxadiazol-5-ol (1456-22-0)

Guidance literature:

With potassium hydroxide; In ethanol;

Reference yield: 72.0%

3-phenyl-5-trinitromethyl-1,2,4-oxadiazole (110621-89-1) → N'-hydroxy-N-methylbenzimidamide (28267-98-3)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 25 ℃; for 4h;

DOI:10.1023/B:RUJO.0000034958.53324.bc

upstream raw materials:

benzonitrile oxide

trinitroacetonitrile

Downstream raw materials:

potassium trinitromethanide

3-phenyl-1,2,4-oxadiazol-5-ol

2-nitroacetophenone

2-nitropropiophenone