4-Nitroisoxazole

Base Information

• Chemical Name: 4-Nitroisoxazole
• CAS No.: 1121-13-7
• Molecular Formula: C3H2N2O3
• Molecular Weight: 114.06
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50462533
• Nikkaji Number: J1.599.434G
• Mol file: 1121-13-7.mol

Synonyms:4-NITROISOXAZOLE;1121-13-7;4-nitro-1,2-oxazole;Isoxazole, 4-nitro-;SCHEMBL1647821;AMY1647;DTXSID50462533;MFCD06638027;AKOS015833299;AKOS037629374;AB25388;GS-4305;CS-0059183;FT-0645740;A21702

Chemical Property of 4-Nitroisoxazole

Chemical Property:

• Vapor Pressure: 0.0499mmHg at 25°C
• Melting Point: 46-47 °C
• Refractive Index: 1.511
• Boiling Point: 243.5 °C at 760 mmHg
• PKA: -5.58±0.50(Predicted)
• Flash Point: 101.1 °C
• PSA: 71.85000
• Density: 1.475 g/cm³
• LogP: 1.10600
• Storage Temp.: 2-8°C
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 114.00654193
• Heavy Atom Count: 8
• Complexity: 99.2

Purity/Quality:

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

4-Nitroisoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=NO1)[N+](=O)[O-]

Technology Process of 4-Nitroisoxazole

There total 4 articles about 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: 76.6%

ISOXAZOLE (288-14-2) → 4-nitroisoxazole (1121-13-7)

Guidance literature:

With ammonium nitrate; In acetic anhydride; acetic acid; at 15 - 30 ℃; Temperature; Reagent/catalyst;

Reference yield: 33.0%

β-formyl-β-nitroenamine (181294-57-5) → 4-nitroisoxazole (1121-13-7)

Guidance literature:

With hydroxylamine hydrochloride; In methanol; at 20 ℃; for 24h;

DOI:10.1021/jo0488513

Reference yield:

→ 4-nitroisoxazole (1121-13-7)

Guidance literature:

With hydroxylamine hydrochloride;

upstream raw materials:

ISOXAZOLE

β-formyl-β-nitroenamine

Downstream raw materials:

hydroxylamine

4-nitro-1-phenylyrazole

formic acid

isooxazolyl-4-amine

Refernces

• 1、 -. "Method for synthesizing mild 4-aminoisoxazole hydrochloride". Paragraph 0005; 0018-0023. . Retrieved 2021/03/10.
• 2、 -. "NOVEL COMPOUNDS". Page/Page column 76. . Retrieved 2011/04/25.