1-Chlorobenzotriazole

Base Information

• Chemical Name: 1-Chlorobenzotriazole
• CAS No.: 21050-95-3
• Molecular Formula: C6H4ClN3
• Molecular Weight: 153.571
• Hs Code.: 29339900
• European Community (EC) Number: 244-171-1
• NSC Number: 186037
• UNII: ZBS9UG92KG
• DSSTox Substance ID: DTXSID50175272
• Nikkaji Number: J100.098E
• Wikidata: Q63408892
• Mol file: 21050-95-3.mol

Synonyms:1-chloro-benzotriazole

Chemical Property of 1-Chlorobenzotriazole

Chemical Property:

• Vapor Pressure: 0.00345mmHg at 25°C
• Melting Point: 104-106?C
• Refractive Index: 1.712
• Boiling Point: 282 °C at 760 mmHg
• PKA: -0.96±0.30(Predicted)
• Flash Point: 124.3 °C
• PSA: 30.71000
• Density: 1.51 g/cm³
• LogP: 1.43320
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 153.0093748
• Heavy Atom Count: 10
• Complexity: 130

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Chlorobenzotriazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=NN2Cl
• Uses: Oxidation Oxidation and chlorination reagent.

Technology Process of 1-Chlorobenzotriazole

There total 2 articles about 1-Chlorobenzotriazole 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: 97.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) → N-chlorobenzotriazole (21050-95-3)

Guidance literature:

With sodium hypochlorite; In water; acetic acid; for 2h;

DOI:10.1021/jo9717548

Reference yield:

→ N-chlorobenzotriazole (21050-95-3)

Guidance literature:

DOI:10.1039/c19680001305 DOI:10.1039/j39690001474 DOI:10.1016/S0040-4039(01)84361-6

Reference yield: 93.0%

N-chlorobenzotriazole (21050-95-3) + para-methylphenylmagnesium bromide (4294-57-9) → 1-(4'-methylbenzenesulfonyl)-1H-benzo[d][1.2.3]triazole (1028-19-9)

Guidance literature:

para-methylphenylmagnesium bromide; With sulfur dioxide; In tetrahydrofuran; at -78 - 20 ℃; for 1.25h;

N-chlorobenzotriazole; With triethylamine; In tetrahydrofuran; at 20 ℃; for 10h;

DOI:10.1021/jo035515y

upstream raw materials:

1,2,3-Benzotriazole

Downstream raw materials:

3-hydroxy-3-methyl-2-phenyl-3H-indole

1-(3-Methyl-2-phenyl-3H-indol-3-yl)-1H-benzotriazole

1,2,3-Benzotriazole

1-(4'-methylbenzenesulfonyl)-1H-benzo[d][1.2.3]triazole

Refernces

• 1、 Roseblade, Ariane,Ung, Alison,Bebawy, Mary. "Synthesis and in vitro biological evaluation of thiosulfinate derivatives for the treatment of human multidrug-resistant breast cancer". . p. 1353 - 1368. Retrieved 2017/10/10.
• 2、 Penev, Kalin I.,Mequanint, Kibret. "The Effect of Oxidizing Agents in the Preparation of 2,3,5-triaryl-2H-tetrazolium Salts from 1,3,5-triarylformazans". . p. 1655 - 1660. Retrieved 2016/09/23.