1-Cyanobenzotriazole

Base Information

• Chemical Name: 1-Cyanobenzotriazole
• CAS No.: 15328-32-2
• Molecular Formula: C7H4 N4
• Molecular Weight: 144.136
• Hs Code.: 2933990090
• European Community (EC) Number: 817-856-3
• UNII: 29GTR2N38B
• DSSTox Substance ID: DTXSID10357577
• Nikkaji Number: J933.100J
• Wikidata: Q27254419
• Mol file: 15328-32-2.mol

Synonyms:1-CYANOBENZOTRIAZOLE;15328-32-2;1H-BENZO[D][1,2,3]TRIAZOLE-1-CARBONITRILE;1H-Benzotriazole-1-carbonitrile;benzotriazole-1-carbonitrile;1-Cyanobenzotriazole [MI];29GTR2N38B;UNII-29GTR2N38B;1H-1,2,3-benzotriazole-1-carbonitrile;SCHEMBL729766;LCZC2900;DTXSID10357577;AB3057;MFCD00134556;AKOS006272434;AS-44682;CS-0155903;EN300-297931;Q27254419;Z1198150978;InChI=1/C7H4N4/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4

Chemical Property of 1-Cyanobenzotriazole

Chemical Property:

• Melting Point: 73.4-74.8 °C
• Boiling Point: 300.7±25.0 °C(Predicted)
• PKA: -1.41±0.30(Predicted)
• PSA: 54.50000
• Density: 1.37±0.1 g/cm3(Predicted)
• LogP: 0.76048
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 144.043596145
• Heavy Atom Count: 11
• Complexity: 194

Purity/Quality:

98% ^*data from raw suppliers

1-Cyanobenzotriazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=NN2C#N

Technology Process of 1-Cyanobenzotriazole

There total 9 articles about 1-Cyanobenzotriazole 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: 92.0%

bromocyane (506-68-3) + sodium benzotriazolate (15217-42-2) → 1-cyanobenzotriazole (15328-32-2) + 1,1'-Carbonimidoyldi(benzotriazole) (28992-50-9)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 1h;

Reference yield: 90.1%

1-(trimethylsilyl)-1H-benzotriazole (43183-36-4) + cyanogen chloride (506-77-4) → 1-cyanobenzotriazole (15328-32-2)

Guidance literature:

Reference yield: 90.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + bromocyane (506-68-3) → 1-cyanobenzotriazole (15328-32-2)

Guidance literature:

1,2,3-Benzotriazole; With sodium hydride; In tetrahydrofuran; mineral oil; at 0 ℃; for 0.5h;

bromocyane; at 0 - 20 ℃; for 1.5h;

DOI:10.1021/acs.joc.0c00552

upstream raw materials:

1-(trimethylsilyl)-1H-benzotriazole

cyanogen chloride

1,2,3-Benzotriazole

bromocyane

Downstream raw materials:

1-(Benzotriazol-1-yl)-1-phenylthiomethanimine

1-(N¹-Phenylamidino)benzotriazole

N,N-dibenzyl-benzotriazole-1-carboxamidine

4-[1H-1,2,3-benzotriazol-1-yl(imino)methyl]-N,N-dimethylaniline