3-Amino-5-nitro-1,2-benzisoxazole

Base Information

• Chemical Name: 3-Amino-5-nitro-1,2-benzisoxazole
• CAS No.: 89793-82-8
• Molecular Formula: C₇H₅N₃O₃
• Molecular Weight: 179.135
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80443350
• Nikkaji Number: J1.130.620I
• Wikidata: Q82261103
• Mol file: 89793-82-8.mol

Synonyms:3-Amino-5-nitro-1,2-benzisoxazole;89793-82-8;5-nitrobenzo[d]isoxazol-3-amine;5-nitro-1,2-benzoxazol-3-amine;MFCD02112721;SCHEMBL6962602;DTXSID80443350;5-Nitro-1,2-benzisoxazole-3-amine;AKOS006277721;DS-0422;AC-27283;CS-0085342;FT-0646687;A861061

Chemical Property of 3-Amino-5-nitro-1,2-benzisoxazole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 208 °C
• Boiling Point: 421.248oC at 760 mmHg
• PKA: -1.23±0.30(Predicted)
• Flash Point: 208.564oC
• PSA: 97.87000
• Density: 1.576g/cm3
• LogP: 2.42260
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 179.03309103
• Heavy Atom Count: 13
• Complexity: 218

Purity/Quality:

97% ^*data from raw suppliers

3-Amino-5-nitro-1,2-benzisoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=NO2)N

Technology Process of 3-Amino-5-nitro-1,2-benzisoxazole

There total 5 articles about 3-Amino-5-nitro-1,2-benzisoxazole 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:

C42H23F34N3O5 → bis(4-(3-(perfluorooctyl)propoxy)phenyl)methanone + 5-nitro-3-amino-1,2-benzisoxazole (89793-82-8)

Guidance literature:

With hydrogenchloride; trifluoroacetic acid; In water; at 95 ℃; for 0.133333h; Microwave irradiation;

DOI:10.1039/c3gc36966h

Reference yield:

2-fluoro-5-nitrobenzonitrile (17417-09-3) → 5-nitro-3-amino-1,2-benzisoxazole (89793-82-8)

Guidance literature:

With hydrogenchloride; potassium tert-butylate; trifluoroacetic acid; Yield given; Multistep reaction; 1.) THF, 55 deg C, 12 h, 2.) 55 deg C, 2 h;

DOI:10.1021/jo9901034

Reference yield:

2-fluoro-5-nitrobenzonitrile (17417-09-3) + bis(4-(3-(perfluorooctyl)propoxy)phenyl)methanone oxime → bis(4-(3-(perfluorooctyl)propoxy)phenyl)methanone + 5-nitro-3-amino-1,2-benzisoxazole (89793-82-8)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium tert-butylate / tetrahydrofuran / 0.67 h / 95 °C / Microwave irradiation

2: trifluoroacetic acid; hydrogenchloride / water / 0.13 h / 95 °C / Microwave irradiation

With hydrogenchloride; potassium tert-butylate; trifluoroacetic acid; In tetrahydrofuran; water;

DOI:10.1039/c3gc36966h

upstream raw materials:

2-fluoro-5-nitrobenzonitrile

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