1-(2-Butenoyl)-1H-benzotriazole

Base Information

• Chemical Name: 1-(2-Butenoyl)-1H-benzotriazole
• CAS No.: 55889-32-2
• Molecular Formula: C10H9N3O
• Molecular Weight: 187.201
• European Community (EC) Number: 637-242-7
• DSSTox Substance ID: DTXSID70396467
• Mol file: 55889-32-2.mol

Synonyms:1-(2-Butenoyl)-1H-benzotriazole;1-(benzotriazol-1-yl)but-2-en-1-one;55889-32-2;DTXSID70396467

Chemical Property of 1-(2-Butenoyl)-1H-benzotriazole

Chemical Property:

• Melting Point: 93-97 °C(lit.)
• PSA: 47.78000
• LogP: 1.64760
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 187.074561919
• Heavy Atom Count: 14
• Complexity: 252

Purity/Quality:

99% ^*data from raw suppliers

1-(2-BUTENOYL)-1H-BENZOTRIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=CC(=O)N1C2=CC=CC=C2N=N1

Technology Process of 1-(2-Butenoyl)-1H-benzotriazole

There total 5 articles about 1-(2-Butenoyl)-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: 89.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + (E)-but-2-enoic acid (107-93-7) → (E)-1-(1H-benzo[d][1,2,3]triazol-1-yl)but-2-en-1-one (55889-32-2)

Guidance literature:

1,2,3-Benzotriazole; With thionyl chloride; In dichloromethane; at 25 ℃; for 0.5h; Inert atmosphere;

(E)-but-2-enoic acid; In 1,2-dichloro-ethane; for 2h; Inert atmosphere;

Reference yield: 89.0%

2-butenoic acid (3724-65-0) + 1,2,3-Benzotriazole (95-14-7,27556-51-0) → (E)-1-(1H-benzo[d][1,2,3]triazol-1-yl)but-2-en-1-one (55889-32-2)

Guidance literature:

1,2,3-Benzotriazole; With thionyl chloride; In dichloromethane; at 25 ℃; for 0.5h; Inert atmosphere;

2-butenoic acid; In dichloromethane; at 25 ℃; for 2h; Inert atmosphere;

DOI:10.1021/acs.jnatprod.9b01207

Reference yield:

(E)-but-2-enoic acid (107-93-7) + 1-(methanesulfonyl)-1H-1,2,3-benzotriazole (37073-15-7) → (E)-1-(1H-benzo[d][1,2,3]triazol-1-yl)but-2-en-1-one (55889-32-2)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 70 ℃;

DOI:10.1016/j.tetlet.2011.07.057

upstream raw materials:

1,2,3-Benzotriazole

(E)-but-2-enoic acid

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

2-butenoic acid

Downstream raw materials:

(E)-1-(4-methylphenyl)-2-buten-1-one

3-(p-toluidino)-1-(1H-benzo[d][1,2,3]triazol-1-yl)-butan-1-one

1-(1H-benzo[d][1,2,3]triazol-1-yl)-3-(4-methoxyphenylamino)butan-1-one

3-(1H-benzo[d][1,2,3]triazol-1-yl)-N-phenethylbutanamide