1-ACETYL-1H-BENZOTRIAZOLE

Base Information

• Chemical Name: 1-ACETYL-1H-BENZOTRIAZOLE
• CAS No.: 18773-93-8
• Molecular Formula: C8H7 N3 O
• Molecular Weight: 161.163
• Hs Code.: 2933990090
• European Community (EC) Number: 623-906-3
• DSSTox Substance ID: DTXSID70172081
• Nikkaji Number: J82.798C
• Wikidata: Q83042223
• ChEMBL ID: CHEMBL1557329
• Mol file: 18773-93-8.mol

Synonyms:1H-Benzotriazole,1-acetyl- (6CI,7CI,8CI,9CI); 1-Acetyl-1H-Benzotriazole; 1-Acetylbenzotriazole;N-Acetylbenzotriazole

Chemical Property of 1-ACETYL-1H-BENZOTRIAZOLE

Chemical Property:

• Vapor Pressure: 0.000805mmHg at 25°C
• Melting Point: 46-50 °C
• Boiling Point: 305.8°Cat760mmHg
• PKA: -0.58±0.30(Predicted)
• Flash Point: 138.7°C
• PSA: 47.78000
• Density: 1.33g/cm³
• LogP: 1.09140
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 161.058911855
• Heavy Atom Count: 12
• Complexity: 195

Purity/Quality:

99%, ^*data from raw suppliers

1-Acetyl-1H-benzotriazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)N1C2=CC=CC=C2N=N1
• Uses: 1-Acetyl-1H-benzotriazole can be used as a reactant for the preparation of: 1-aryl-1H-1,2,3-benzotriazoles by reacting with diaryliodonium salts via C-N activation reaction. N-substituted-2-((1- and 2-benzotriazolyl)methyl)-3-acrylates by treating with Baylis-Hillman acetate in the presence of K2CO3. Thioacids and thioamino acids by thiolysis in presence of sodium hydrosulfide (NaSH) in water.

Technology Process of 1-ACETYL-1H-BENZOTRIAZOLE

There total 21 articles about 1-ACETYL-1H-BENZOTRIAZOLE 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: 100.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + acetyl chloride (75-36-5) → 1-acetyl-1H-benzotriazole (18773-93-8)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 0.5h; Cooling;

Reference yield: 96.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + acetic acid (64-19-7,77671-22-8) → 1-acetyl-1H-benzotriazole (18773-93-8)

Guidance literature:

With thionyl chloride; In dichloromethane; at 20 ℃;

DOI:10.1021/jo052443x

Reference yield: 95.0%

acetyl chloride (75-36-5) + 1-(trimethylsilyl)-1H-benzotriazole (43183-36-4) → 1-acetyl-1H-benzotriazole (18773-93-8)

Guidance literature:

DOI:10.1016/S0022-328X(00)82809-0

upstream raw materials:

1,2,3-Benzotriazole

acetyl chloride

1-Hydroxymethyl-1H-benzotriazole

N-(2-aminophenyl)acetamide

Downstream raw materials:

1,2,3-Benzotriazole

N-phenacylacetamide

Acetanilid

N-(4-chlorophenyl)acetamide

Refernces

• 1、 Bakshi, Paramjeet Singh,Gusain, Rashi,Dhawaria, Manisha,Suman, Sunil K.,Khatri, Om P.. "Antimicrobial and lubrication properties of 1-acetyl-3-hexylbenzotriazolium benzoate/sorbate ionic liquids". . p. 46567 - 46572. Retrieved 2016.
• 2、 Pasqua, Adele E.,Matheson, Mhairi,Sewell, Alan L.,Marquez, Rodolfo. "Fast, economic, and green synthesis of N-formylated benzotriazoles". . p. 467 - 470. Retrieved 2011.
• 3、 Hopff et al.. "-". . p. 1967,1968. Retrieved 1960.
• 4、 -. "THERAPEUTIC COMPOUNDS AND METHODS". Page/Page column 26; 27. . Retrieved 2020/01/31.
• 5、 Zhang, Wenying,Wang, Yangyang,Jia, Xiangru,Du, Zhengyin,Fu, Ying. "Cu-catalyzed arylation of 1-acyl-1H-1,2,3-Benzotriazoles via C–N activation". supporting information. p. 64 - 67. Retrieved 2019/06/10.