3-(3-Nitrophenyl)-1,2,4-oxadiazole

Base Information

• Chemical Name: 3-(3-Nitrophenyl)-1,2,4-oxadiazole
• CAS No.: 90049-83-5
• Molecular Formula: C₈H₅N₃O₃
• Molecular Weight: 191.146
• Hs Code.: 2934999090
• European Community (EC) Number: 868-319-5
• DSSTox Substance ID: DTXSID60378974
• Nikkaji Number: J948.628C
• Wikidata: Q82168599
• Mol file: 90049-83-5.mol

Synonyms:3-(3-nitrophenyl)-1,2,4-oxadiazole;90049-83-5;Maybridge1_000648;SCHEMBL11726169;HMS543F10;DTXSID60378974;MFCD00052248;AKOS008105078;PS-10502;CS-0459389;FT-0613621;EN300-35733;Z361894810

Chemical Property of 3-(3-Nitrophenyl)-1,2,4-oxadiazole

Chemical Property:

• Vapor Pressure: 0.000117mmHg at 25°C
• Boiling Point: 346.2°Cat760mmHg
• Flash Point: 163.2°C
• PSA: 84.74000
• Density: 1.407g/cm³
• LogP: 2.16800
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 191.03309103
• Heavy Atom Count: 14
• Complexity: 218

Purity/Quality:

99% ^*data from raw suppliers

3-(3-NITROPHENYL)-1,2,4-OXADIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(3-Nitrophenyl)-1,2,4-oxadiazole

There total 3 articles about 3-(3-Nitrophenyl)-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: 62.0%

malonaldehydebis(dimethylacetal) (102-52-3) + m-nitrobenzamide oxime (5023-94-9) → 3-(3-nitro-phenyl)-[1,2,4]oxadiazole (90049-83-5) + 2-(3-nitrophenyl)pyrimidine 1-oxide

Guidance literature:

With trifluoroacetic acid; In iso-butanol; for 8.5h; Heating;

DOI:10.3987/com-98-8132

Reference yield:

3-phenyl-1,2,4-oxadiazole (5157-62-0) → 3-(3-nitro-phenyl)-[1,2,4]oxadiazole (90049-83-5) + 3-(4-nitrophenyl)-[1,2,4]oxadiazole (16013-14-2)

Guidance literature:

With sulfuric acid; nitric acid; at -10 ℃;

DOI:10.1002/hlca.19640470319

Reference yield:

→ 3-(3-nitro-phenyl)-[1,2,4]oxadiazole (90049-83-5)

Guidance literature:

upstream raw materials:

3-phenyl-1,2,4-oxadiazole

malonaldehydebis(dimethylacetal)

m-nitrobenzamide oxime