Bromuconazole

Base Information

• Chemical Name: Bromuconazole
• CAS No.: 116255-48-2
• Molecular Formula: C₁₃H₁₂BrCl₂N₃O
• Molecular Weight: 377.068
• European Community (EC) Number: 408-060-3,601-417-6
• ICSC Number: 1264
• UN Number: 3077
• UNII: PHS29ZMZ81
• DSSTox Substance ID: DTXSID9032531
• Nikkaji Number: J705.362B
• Wikidata: Q2152394
• Pharos Ligand ID: YP52T7AQ2KKK
• ChEMBL ID: CHEMBL271579
• Mol file: 116255-48-2.mol

Synonyms:bromuconazole

Chemical Property of Bromuconazole

Chemical Property:

• Vapor Pressure: 2.69E-10mmHg at 25°C
• Melting Point: 84oC
• Refractive Index: 1.6110 (estimate)
• Boiling Point: 504.3oC at 760 mmHg
• PKA: 2.75±0.10(Predicted)
• Flash Point: 258.8oC
• PSA: 39.94000
• Density: 1.71g/cm3
• LogP: 3.66420
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 374.95408
• Heavy Atom Count: 20
• Complexity: 352

Purity/Quality:

99.9% ^*data from raw suppliers

Bromuconazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached when dispersed.
• Effects of Long Term Exposure: The substance may have effects on the liver. This may result in impaired functions. Animal tests show that this substance possibly causes toxicity to human reproduction or development.
• Uses: Agricultural fungicide. Bromuconazole is used on winter wheat and barley for the control of foliar mildews, rusts and other diseases.

Technology Process of Bromuconazole

There total 1 articles about Bromuconazole 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:

→ bromuconazole (116255-48-2)

Guidance literature:

Reference yield:

bromuconazole (116255-48-2) → 1-((2-(2,4-dichlorophenyl)-2,5-dihydrofuran-2-yl)methyl)-1H-1,2,4-triazole

Guidance literature:

With potassium tert-butylate; In acetonitrile; at 40 ℃; for 16h; regioselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1021/jacs.1c06768

Reference yield:

bromuconazole (116255-48-2) → 1-((2-(2,4-dichlorophenyl)-2,3-dihydrofuran-2-yl)methyl)-1H-1,2,4-triazole

Guidance literature:

With (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; C₄₅H₄₉ClCoN₅O₄^(2-)*2H⁽¹⁺⁾; potassium carbonate; N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20 ℃; for 16h; regioselective reaction; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1021/jacs.1c06768

Refernces

• 1、 -. "Glyoxyl acid amides, method for producing them and their use for controlling harmful organisms". . . Retrieved 2008/06/13.
• 2、 -. "Triazolopyrimidines". . . Retrieved 2008/06/13.