1-(2-THIENYLCARBONYL)-1H-BENZOTRIAZOLE&

Base Information

• Chemical Name: 1-(2-THIENYLCARBONYL)-1H-BENZOTRIAZOLE&
• CAS No.: 301164-69-2
• Molecular Formula: C11H7 N3 O S
• Molecular Weight: 229.26
• European Community (EC) Number: 621-732-2
• DSSTox Substance ID: DTXSID70353611
• Nikkaji Number: J1.495.071K
• Wikidata: Q82131305
• Mol file: 301164-69-2.mol

Synonyms:1H-Benzotriazole,1-(2-thienylcarbonyl)- (9CI); (1H-1,2,3-Benzotriazol-1-yl)(2-thienyl)methanone

Chemical Property of 1-(2-THIENYLCARBONYL)-1H-BENZOTRIAZOLE&

Chemical Property:

• Melting Point: 175-179 °C(lit.)
• PSA: 76.02000
• LogP: 2.18130
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 229.03098303
• Heavy Atom Count: 16
• Complexity: 286

Purity/Quality:

98%Min ^*data from raw suppliers

1-(2-Thienylcarbonyl)-1H-benzotriazole 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=NN2C(=O)C3=CC=CS3

Technology Process of 1-(2-THIENYLCARBONYL)-1H-BENZOTRIAZOLE&

There total 3 articles about 1-(2-THIENYLCARBONYL)-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: 97.0%

2-thiophenylcarboxylic acid (527-72-0) + 1,2,3-Benzotriazole (95-14-7,27556-51-0) → (1H-benzo[d][1,2,3]triazol-1-yl)(thiophen-2-yl)methanone (301164-69-2)

Guidance literature:

With thionyl chloride; In dichloromethane; at 25 ℃; for 2h;

DOI:10.1055/s-2003-42462

Reference yield: 93.0%

2-thiophenylcarboxylic acid (527-72-0) + 1-(methanesulfonyl)-1H-1,2,3-benzotriazole (37073-15-7) → (1H-benzo[d][1,2,3]triazol-1-yl)(thiophen-2-yl)methanone (301164-69-2)

Guidance literature:

With triethylamine;

DOI:10.1021/jo026796x

Reference yield: 89.0%

2-Thiophenecarbonyl chloride (5271-67-0) + 1,2,3-Benzotriazole (95-14-7,27556-51-0) → (1H-benzo[d][1,2,3]triazol-1-yl)(thiophen-2-yl)methanone (301164-69-2)

Guidance literature:

With triethylamine; In dichloromethane; for 4h; Heating;

DOI:10.1021/jo0009604

upstream raw materials:

2-Thiophenecarbonyl chloride

1,2,3-Benzotriazole

2-thiophenylcarboxylic acid

1-(methanesulfonyl)-1H-1,2,3-benzotriazole

Downstream raw materials:

2-(phenylsulfonyl)-1-(thiophen-2-yl)ethan-1-one

ethyl 2-methyl-3-oxo-3-(thiophen-2-yl)propanoate

ethyl 2-benzyl-3-oxo-3-(thiophen-2-yl)propanoate

(Z)-3-hydroxy-1,3-diphenyl-2-propen-1-one