1-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone

Base Information

• Chemical Name: 1-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
• CAS No.: 98165-40-3
• Molecular Formula: C₁₀H₇Br₂N₃O
• Molecular Weight: 344.993
• DSSTox Substance ID: DTXSID90353395
• Wikidata: Q82130975
• Mol file: 98165-40-3.mol

Synonyms:98165-40-3;1-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone;1-(2,4-dibromophenyl)-2-(1,2,4-triazol-1-yl)ethanone;1-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one;1-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-1-yl)-Ethanone;Enamine_002838;1-(2,4-DIBROMOPHENYL)-2-(1H-1,2,4-TRIAZOLE-1-YL)-ETHANONE;SCHEMBL10507017;DTXSID90353395;HMS1402A22;FT-0701985;A19364;SR-01000390582;SR-01000390582-1;1-(2,4-Dibromophenyl)-2-(1H-1,2,4-triazole-1-yl)ethanone

Chemical Property of 1-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone

Chemical Property:

• PSA: 47.78000
• LogP: 2.68600
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 344.89354
• Heavy Atom Count: 16
• Complexity: 264

Purity/Quality:

97% ^*data from raw suppliers

1-(2,4-DIBROMOPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YL)ETHANONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)Br)C(=O)CN2C=NC=N2

Technology Process of 1-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone

There total 3 articles about 1-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone 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: 54.0%

1,2,4-Triazole (288-88-0) + α-bromo-2,4-dibromoacetophenone (60208-07-3) → 1-(2,4-Dibromo-phenyl)-2-[1,2,4]triazol-1-yl-ethanone (98165-40-3)

Guidance literature:

With triethylamine; In acetonitrile; at 20 ℃; for 7h;

DOI:10.3390/antibiotics11050588

Reference yield:

α-bromo-2,4-dibromoacetophenone (60208-07-3) → 1-(2,4-Dibromo-phenyl)-2-[1,2,4]triazol-1-yl-ethanone (98165-40-3)

Guidance literature:

Multi-step reaction with 2 steps

1: acetonitrile / 80 - 85 °C

2: conc. H₂SO₄, NaNO₂ / H₂O / 2 h / 0 - 20 °C

With sulfuric acid; sodium nitrite; In water; acetonitrile;

Reference yield:

4-Amino-1-[2-(2,4-dibromo-phenyl)-2-oxo-ethyl]-4H-[1,2,4]triazol-1-ium; bromide (126961-68-0) → 1-(2,4-Dibromo-phenyl)-2-[1,2,4]triazol-1-yl-ethanone (98165-40-3) + 1-(2,4-Dibromo-phenyl)-2-[1,2,4]triazol-1-yl-ethane-1,2-dione 2-oxime (126961-74-8)

Guidance literature:

With sulfuric acid; sodium nitrite; In water; acetonitrile; at 20 ℃; for 20h; Product distribution; Mechanism; other 4-amino-1-phenacyl-1,2,4-triazolium bromides;

DOI:10.1007/BF00959722

upstream raw materials:

4-Amino-1-[2-(2,4-dibromo-phenyl)-2-oxo-ethyl]-4H-[1,2,4]triazol-1-ium; bromide

α-bromo-2,4-dibromoacetophenone

1,2,4-Triazole

Downstream raw materials:

1-(2,4-Dibromo-phenyl)-2-[1,2,4]triazol-1-yl-ethane-1,2-dione 2-oxime