Acetophenone, 4'-bromo-2-(5-(1,3-benzodioxol-5-yl)-s-triazol-3-yl)thio-

Base Information

• Chemical Name: Acetophenone, 4'-bromo-2-(5-(1,3-benzodioxol-5-yl)-s-triazol-3-yl)thio-
• CAS No.: 140406-05-9
• Molecular Formula: C17H12 Br N3 O3 S
• Molecular Weight: 418.2645
• DSSTox Substance ID: DTXSID40930791
• Nikkaji Number: J455.263F
• Wikidata: Q82906218

Synonyms:BRN 4884927;140406-05-9;Acetophenone, 4'-bromo-2-(5-(1,3-benzodioxol-5-yl)-s-triazol-3-yl)thio-;2-((5-(1,3-Benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl)thio)-1-(4-bromophenyl)ethanone;Ethanone, 2-((5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl)thio)-1-(4-bromophenyl)-;DTXSID40930791;LS-67151;2-((3-(Benzo[d][1,3]dioxol-5-yl)-1H-1,2,4-triazol-5-yl)thio)-1-(4-bromophenyl)ethanone;3-(3,4-Methylenedioxyphenyl)-5-[(4-bromo-beta-oxophenethyl)thio]-4H-1,2,4-triazole;2-{[5-(2H-1,3-Benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-bromophenyl)ethan-1-one

Chemical Property of Acetophenone, 4'-bromo-2-(5-(1,3-benzodioxol-5-yl)-s-triazol-3-yl)thio-

Chemical Property:

• Vapor Pressure: 2.78E-16mmHg at 25°C
• Boiling Point: 640.1°C at 760 mmHg
• Flash Point: 340.9°C
• Density: 1.73g/cm³
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 416.97828
• Heavy Atom Count: 25
• Complexity: 478

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C3=NC(=NN3)SCC(=O)C4=CC=C(C=C4)Br

Technology Process of Acetophenone, 4'-bromo-2-(5-(1,3-benzodioxol-5-yl)-s-triazol-3-yl)thio-

There total 1 articles about Acetophenone, 4'-bromo-2-(5-(1,3-benzodioxol-5-yl)-s-triazol-3-yl)thio- 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: 84.0%

3-(3,4-diossimetilenefenil)-5-mercapto-4H-1,2,4-triazolo (77803-43-1) + para-bromophenacyl bromide (99-73-0,132309-76-3) → 2-(5-Benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-bromo-phenyl)-ethanone (140406-05-9)

Guidance literature:

With methanol; potassium hydroxide; for 0.5h; Heating;

DOI:10.1016/0223-5234(91)90135-A

Reference yield: 73.0%

2-(5-Benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-bromo-phenyl)-ethanone (140406-05-9) → 3-Benzo[1,3]dioxol-5-yl-5-(4-bromo-phenyl)-thiazolo[2,3-c][1,2,4]triazole (140424-02-8)

Guidance literature:

With trichlorophosphate; In xylene; Heating;

DOI:10.1016/0223-5234(91)90135-A

Reference yield:

2-(5-Benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-bromo-phenyl)-ethanone (140406-05-9) → 2-Benzo[1,3]dioxol-5-yl-6-(4-bromo-phenyl)-thiazolo[3,2-b][1,2,4]triazole (140405-78-3)

Guidance literature:

With hydrogenchloride; In ethanol; for 5h; Yield given; Heating;

DOI:10.1016/0223-5234(91)90135-A

upstream raw materials:

3-(3,4-diossimetilenefenil)-5-mercapto-4H-1,2,4-triazolo

para-bromophenacyl bromide

Downstream raw materials:

2-Benzo[1,3]dioxol-5-yl-6-(4-bromo-phenyl)-thiazolo[3,2-b][1,2,4]triazole

3-Benzo[1,3]dioxol-5-yl-5-(4-bromo-phenyl)-thiazolo[2,3-c][1,2,4]triazole

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