2-(4-Bromo-2-fluorophenyl)-1,2-dihydro-5-methyl-3H-1,2,4-triazol-3-one

Base Information

• Chemical Name: 2-(4-Bromo-2-fluorophenyl)-1,2-dihydro-5-methyl-3H-1,2,4-triazol-3-one
• CAS No.: 111992-09-7
• Molecular Formula: C9H7BrFN3O
• Molecular Weight: 272.076
• Mol file: 111992-09-7.mol

Synonyms:1-(4-bromo-2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one;2-(4-BROMO-2-FLUOROPHENYL)-1,2-DIHYDRO-5-METHYL-3H-1,2,4-TRIAZOL-3-ONE;

Chemical Property of 2-(4-Bromo-2-fluorophenyl)-1,2-dihydro-5-methyl-3H-1,2,4-triazol-3-one

Chemical Property:

• PSA: 50.68000
• Density: 1.78 g/cm³
• LogP: 1.77060

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 2-(4-Bromo-2-fluorophenyl)-1,2-dihydro-5-methyl-3H-1,2,4-triazol-3-one

There total 2 articles about 2-(4-Bromo-2-fluorophenyl)-1,2-dihydro-5-methyl-3H-1,2,4-triazol-3-one 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: 88.0%

2-(2-(4-bromo-2-fluorophenyl)hydrazono)propanoic acid (111992-08-6) → 1-(4-bromo-2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one (111992-09-7)

Guidance literature:

With diphenyl phosphoryl azide; triethylamine; In toluene; for 2h; Reflux;

DOI:10.1016/j.bmc.2013.03.056

Reference yield:

4-bromo-2-fluoroaniline (367-24-8) → 1-(4-bromo-2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one (111992-09-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: hydrogenchloride; sodium nitrite / water / 1.5 h / -9 - 0 °C / Inert atmosphere

1.2: -9 - 20 °C / Inert atmosphere

1.3: 0.58 h / Inert atmosphere

2.1: triethylamine; diphenyl phosphoryl azide / toluene / 2 h / Reflux

With hydrogenchloride; diphenyl phosphoryl azide; triethylamine; sodium nitrite; In water; toluene;

DOI:10.1016/j.bmc.2013.03.056

Reference yield: 91.0%

Chlorodifluoromethane (75-45-6) + 1-(4-bromo-2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one (111992-09-7) → 1-(4-bromo-2-fluorophenyl)-4-difluoromethyl-3-methyl-1H-1,2,4-triazol-5-one

Guidance literature:

With potassium hydroxide; tetrabutylammomium bromide; In tetrahydrofuran;

DOI:10.1021/jf703654g

upstream raw materials:

4-bromo-2-fluoroaniline

2-(2-(4-bromo-2-fluorophenyl)hydrazono)propanoic acid

Downstream raw materials:

1-(4-bromo-2-fluoro-5-nitrophenyl)-4-difluoromethyl-3-methyl-1H-1,2,4-triazol-5-one

1-(5-amino-4-bromo-2-fluorophenyl)-4-difluoromethyl-3-methyl-1H-1,2,4-triazol-5-one