Benzotriazole-1-carbonyl chloride

Base Information

• Chemical Name: Benzotriazole-1-carbonyl chloride
• CAS No.: 65095-13-8
• Molecular Formula: C7H4ClN3O
• Molecular Weight: 181.581
• Hs Code.: 2933990090
• European Community (EC) Number: 624-141-8
• DSSTox Substance ID: DTXSID20395147
• Nikkaji Number: J2.759.403D
• Wikidata: Q82195019
• Mol file: 65095-13-8.mol

Synonyms:Benzotriazole-1-carbonyl chloride;65095-13-8;1-benzotriazole carboxylic acid chloride;BENZOTRIAZOLE-1-CARBONYL CHLORIDE TECH.;1H-benzo[d][1,2,3]triazole-1-carbonyl chloride;1H-Benzotriazole-1-carbonyl chloride;SCHEMBL427058;DTXSID20395147;AHZRGSIAWPDNOS-UHFFFAOYSA-N;FT-0691064

Chemical Property of Benzotriazole-1-carbonyl chloride

Chemical Property:

• Vapor Pressure: 0.000116mmHg at 25°C
• Melting Point: 51-55 °C(lit.)
• Refractive Index: 1.716
• Boiling Point: 335.9°C at 760 mmHg
• Flash Point: >230 °F
• PSA: 47.78000
• Density: 1.57 g/cm³
• LogP: 1.63820
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 181.0042895
• Heavy Atom Count: 12
• Complexity: 199

Purity/Quality:

99%, ^*data from raw suppliers

1-CHLOROCARBONYLBENZOTRIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 22-34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzotriazole-1-carbonyl chloride

There total 3 articles about Benzotriazole-1-carbonyl chloride 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:

phosgene (75-44-5) + 1,2,3-Benzotriazole (95-14-7,27556-51-0) → 1-benzotriazolecarboxylic acid chloride (65095-13-8)

Guidance literature:

In tetrahydrofuran; toluene; Yield given; 1.) -20 deg C, 1 h, 2.) room temp., 2 h;

DOI:10.1080/00397919708006101

Reference yield:

1,2,3-Benzotriazole (95-14-7,27556-51-0) + bis(trichloromethyl) carbonate (32315-10-9) → 1-benzotriazolecarboxylic acid chloride (65095-13-8)

Guidance literature:

With TEA; In 1,4-dioxane; at 20 ℃; for 1h;

Reference yield:

→ 1-benzotriazolecarboxylic acid chloride (65095-13-8)

Guidance literature:

Benzotriazol, Phosgen;

upstream raw materials:

phosgene

1,2,3-Benzotriazole

bis(trichloromethyl) carbonate

Downstream raw materials:

(E)-1-(1H-benzo[d][1,2,3]triazol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(1H-benzo[d][1,2,3]triazol-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one

1-(p-nitrophenylethoxycarbonyl)-benzotriazole

N-cyclohexyl-N-ethyl-1H-benzo[d][1,2,3]triazole-1-carboxamide

Refernces

• 1、 -. "PHARMACEUTICAL COMPOUNDS". Page/Page column 27. . Retrieved 2012/03/27.
• 2、 Rajic, Zrinka,Hadjipavlou-Litina, Dimitra,Pontiki, Eleni,Balzarini, Jan,Zorc, Branka. "The novel amidocarbamate derivatives of ketoprofen: Synthesis and biological activity". experimental part. p. 210 - 219. Retrieved 2012/02/04.