2,1,3-Benzoselenadiazole

Base Information

• Chemical Name: 2,1,3-Benzoselenadiazole
• CAS No.: 273-15-4
• Molecular Formula: C₆H₄N₂Se
• Molecular Weight: 183.071
• Hs Code.: 2902909090
• European Community (EC) Number: 205-986-8
• NSC Number: 408467
• UNII: 44Z4759EKU
• DSSTox Substance ID: DTXSID60181743
• Nikkaji Number: J99.481B
• Wikidata: Q83052360
• Mol file: 273-15-4.mol

Synonyms:2,1,3-benzoselenadiazole;piaselenole;piazselenol;piazselenole

Chemical Property of 2,1,3-Benzoselenadiazole

Chemical Property:

• Vapor Pressure: 0.0372mmHg at 25°C
• Melting Point: 74-77 °C(lit.)
• Boiling Point: 248.9°Cat760mmHg
• PKA: 0.51±0.33(Predicted)
• Flash Point: 104.4°C
• PSA: 25.78000
• Density: g/cm³
• LogP: 0.68680
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 183.95397
• Heavy Atom Count: 9
• Complexity: 95.2

Purity/Quality:

97% ^*data from raw suppliers

2,1,3-benzoselenadiazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T,N
• Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=N[Se]N=C2C=C1
• General Description: 2,1,3-Benzoselenadiazole is a heterocyclic compound that undergoes reversible one-electron reduction to form a radical anion, exhibiting redox behavior influenced by substituent effects. The reduction potential shifts to more anodic values with increasing electron-withdrawing ability or the number of substituents, highlighting its potential utility as an electron-transfer agent in synthetic applications such as ATP synthesis.

Technology Process of 2,1,3-Benzoselenadiazole

There total 8 articles about 2,1,3-Benzoselenadiazole 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: 99.0%

1,2-diamino-benzene (95-54-5) → piazselenole (273-15-4,22706-23-6)

Guidance literature:

With selenium(IV) oxide; In ethanol; water; for 2h; Reflux;

DOI:10.1039/c3ra42565g

Reference yield:

N-methyl-2,1,3-benzoselenodiazolium chloride (7053-71-6) → benzoimidazole (51-17-2,79351-71-6) + piazselenole (273-15-4,22706-23-6) + 1-Methylbenzimidazole (1632-83-3)

Guidance literature:

at 165 ℃;

DOI:10.1007/BF00506602

Reference yield:

o-phenylenediamine sulphate (74710-09-1,209064-27-7) → piazselenole (273-15-4,22706-23-6)

Guidance literature:

With H₂O₃Se*2H₃N; In water;

DOI:10.1007/BF00475285

upstream raw materials:

1,2-diamino-benzene

benzo[1,2,5]selenadiazole 3-oxide

o-phenylenediamine sulphate

N-methyl-2,1,3-benzoselenodiazolium chloride

Downstream raw materials:

2,1,3-benzoselenadiazole * 7,7,8,8-tetracyano-p-quinodimethane

dimethyl quinoxaline-2,3-dicarboxylate

IrCl₂(H)(PPh₃)2(2,1,3-benzoselenadiazole)

[RuHCl(CS)(2,1,3-benzoselenadiazole)(PPh₃)2]

Refernces

Polarography of some 2,1,3 benzothiadiazoles, benzofurazans, 2,1,3 benzoselenadiazoles, and 3,4 disubstituted and fused 1,2,5 thiadiazoles

10.1002/jhet.5570110519

The research aimed to investigate the redox behavior of various heterocyclic compounds, specifically 2,1,3-benzothiadiazoles, benzofurazans, 2,1,3-benzoselenadiazoles, and 3,4-disubstituted and fused 1,2,5-thiadiazoles, in acetonitrile solutions using mercury and platinum electrodes. The study focused on derivatives containing alkyl, phenyl, bromo, chloro, cyano, nitro, methylsulfonyl, and trifluoromethylsulfonyl groups. The findings indicated that all ring systems and their derivatives were reversibly reduced initially in a one-electron step to their respective radical anions, with the exception of nitro and bromo derivatives, which were reduced preferentially at the substituent group. The research concluded that the potential at which the production of the radical anion occurred became more anodic as the electron-withdrawing ability of the substituent and the number of substituents increased, providing insights into the redox behavior of these compounds and their potential applications in artificial media as electron-transfer agents for ATP synthesis.

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