1,2-Benzisoselenazol-3(2H)-one, 2-(4-nitrophenyl)-

Base Information

• Chemical Name: 1,2-Benzisoselenazol-3(2H)-one, 2-(4-nitrophenyl)-
• CAS No.: 81743-92-2
• Molecular Formula: C13H8N2O3Se
• Molecular Weight: 319.178
• DSSTox Substance ID: DTXSID60231313
• Wikidata: Q83112195
• ChEMBL ID: CHEMBL5195364
• Mol file: 81743-92-2.mol

Synonyms:1,2-Benzisoselenazol-3(2H)-one, 2-(4-nitrophenyl)-;81743-92-2;2-(4-Nitrophenyl)-1,2-benzisoselenazol-3(2H)-one;C13H8N2O3Se;CHEMBL5195364;SCHEMBL10501892;DTXSID60231313;JWLXOHUMYJGZPC-UHFFFAOYSA-N;BDBM512568;acs.jmedchem.1c00409_ST.161;LS-33537;2-(4-nitrophenyl)-1,2-benzisoselenazole-3(2H)-one

Chemical Property of 1,2-Benzisoselenazol-3(2H)-one, 2-(4-nitrophenyl)-

Chemical Property:

• Vapor Pressure: 2.19E-10mmHg at 25°C
• Boiling Point: 506.6°Cat760mmHg
• Flash Point: 260.2°C
• PSA: 67.82000
• Density: g/cm³
• LogP: 2.47910
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 319.97001
• Heavy Atom Count: 19
• Complexity: 377

Purity/Quality:

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)N([Se]2)C3=CC=C(C=C3)[N+](=O)[O-]

Technology Process of 1,2-Benzisoselenazol-3(2H)-one, 2-(4-nitrophenyl)-

There total 4 articles about 1,2-Benzisoselenazol-3(2H)-one, 2-(4-nitrophenyl)- 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: 60.0%

2-iodo-N-(4-nitrophenyl)-benzamide → 2-(4-nitrophenyl)-1,2-benzoisoselenazole-3(2H)-one (81743-92-2)

Guidance literature:

2-iodo-N-(4-nitrophenyl)-benzamide; With selenium; hydrazine hydrate; lithium hydroxide; for 20h; Inert atmosphere; Heating;

With water; at 20 ℃; for 20h;

DOI:10.1039/c4ra08631g

Reference yield:

2-(chloroseleno)benzoyl chloride (1441-85-6) + 4-nitro-aniline (100-01-6,104810-17-5) → 2-(4-nitrophenyl)-1,2-benzoisoselenazole-3(2H)-one (81743-92-2)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 24h;

DOI:10.24820/ark.5550190.p010.311

Reference yield:

2,2'-diselanediyl-di-benzoic acid (6512-83-0) → 2-(4-nitrophenyl)-1,2-benzoisoselenazole-3(2H)-one (81743-92-2)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / 3 h / 85 °C

2: triethylamine / dichloromethane / 24 h / 20 °C

With thionyl chloride; triethylamine; In dichloromethane;

DOI:10.24820/ark.5550190.p010.311

upstream raw materials:

2,2'-diselanediyl-di-benzoic acid

2-(chloroseleno)benzoyl chloride

4-nitro-aniline

anthranilic acid

Downstream raw materials:

S-[2-(4-Nitrophenylcarbamoyl)-phenylselenyl]-D-penicillamine

2,2‘-diselenobis[N-(4-nitrophenyl)benzamide]