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

Base Information

Chemical Name:2-(4-Bromo-2-fluoro-5-nitrophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
CAS No.:111992-11-1
Molecular Formula:C10H6BrF3N4O3
Molecular Weight:367.08
Hs Code.:
DSSTox Substance ID:DTXSID90562349
Wikidata:Q72456291
Mol file:111992-11-1.mol

Synonyms:111992-11-1;2-(4-BROMO-2-FLUORO-5-NITROPHENYL)-4-(DIFLUOROMETHYL)-2,4-DIHYDRO-5-METHYL-3H-1,2,4-TRIAZOL-3-ONE;2-(4-bromo-2-fluoro-5-nitrophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one;VAFDVJVPVDZHRK-UHFFFAOYSA-N;SCHEMBL7888987;DTXSID90562349;2-(4-Bromo-2-fluoro-5-nitrophenyl)-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Suppliers and Price of 2-(4-Bromo-2-fluoro-5-nitrophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
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Total 25 raw suppliers

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

Chemical Property:

Boiling Point:370.9 °C at 760 mmHg
Flash Point:178.1 °C
PSA：85.64000
Density:1.97 g/cm³
LogP:3.07050
XLogP3:2.7
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:2
Exact Mass:365.95754
Heavy Atom Count:21
Complexity:487

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2F)Br)[N+](=O)[O-]

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

There total 5 articles about 2-(4-Bromo-2-fluoro-5-nitrophenyl)-4-(difluoromethyl)-2,4-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: 79.0%

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

: 111992-11-1
1-(4-bromo-2-fluoro-5-nitrophenyl)-4-difluoromethyl-3-methyl-1H-1,2,4-triazol-5-one

Guidance literature:: With sulfuric acid; nitric acid; at 25 ℃;
DOI:10.1016/j.bmc.2013.03.056

Reference yield:

: 111992-09-7
1-(4-bromo-2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one

: 111992-11-1
1-(4-bromo-2-fluoro-5-nitrophenyl)-4-difluoromethyl-3-methyl-1H-1,2,4-triazol-5-one

Guidance literature:: Multi-step reaction with 2 steps

1: potassium hydroxide; tetrabutylammomium bromide / tetrahydrofuran / Reflux

2: sulfuric acid; nitric acid / 25 °C

With sulfuric acid; tetrabutylammomium bromide; nitric acid; potassium hydroxide; In tetrahydrofuran;
DOI:10.1016/j.bmc.2013.03.056

Reference yield:

: 367-24-8
4-bromo-2-fluoroaniline

: 111992-11-1
1-(4-bromo-2-fluoro-5-nitrophenyl)-4-difluoromethyl-3-methyl-1H-1,2,4-triazol-5-one

Guidance literature:: Multi-step reaction with 4 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

3.1: potassium hydroxide; tetrabutylammomium bromide / tetrahydrofuran / Reflux

4.1: sulfuric acid; nitric acid / 25 °C

With hydrogenchloride; sulfuric acid; diphenyl phosphoryl azide; tetrabutylammomium bromide; nitric acid; triethylamine; potassium hydroxide; sodium nitrite; In tetrahydrofuran; water; toluene;
DOI:10.1016/j.bmc.2013.03.056