1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole

Base Information

• Chemical Name: 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole
• CAS No.: 135319-73-2
• Molecular Formula: C17H13ClFN3O
• Molecular Weight: 329.761
• Hs Code.: 2933199090
• European Community (EC) Number: 603-915-9
• DSSTox Substance ID: DTXSID901034223
• Wikipedia: Epoxiconazole,Opal
• Wikidata: Q27157181
• ChEMBL ID: CHEMBL3184033
• Mol file: 135319-73-2.mol

Synonyms:(2RS,35R) 1-(3-(2-chlorophenyl)-2,3-epoxy-2-(4-fluorophenyl)propyl)-1H-1,2,4-triazole;epoxiconazol;epoxiconazole;epoxyconazole

Chemical Property of 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.659
• Boiling Point: 463.1 °C at 760 mmHg
• PKA: 2.75±0.10(Predicted)
• Flash Point: 233.9 °C
• PSA: 43.24000
• Density: 1.39 g/cm³
• LogP: 3.73760
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 329.0731179
• Heavy Atom Count: 23
• Complexity: 421

Purity/Quality:

99.9% ^*data from raw suppliers

Epoxiconazole PESTANAL?, analytical standard, Racemate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R40:; R51/53:; R62:; R63:
• Hazard Codes: Xn:Harmful;;
• Statements: R40:; R51/53:; R62:; R63:
• Safety Statements: S36/37:; S46:; S61:

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Pesticides -> Fungicides
• Canonical SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
• Uses: Epoxiconazole is a fungicide active ingredient from the class of azoles developed to protect crops.

Technology Process of 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole

There total 14 articles about 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole 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: 93.3%

1,2,4-Triazole (288-88-0) + 2‐(bromomethyl)‐3‐(2‐chlorophenyl)‐2‐(4‐fluorophenyl)oxirane → 1-((3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole (135319-73-2,133855-98-8)

Guidance literature:

With tetramethlyammonium chloride; sodium hydride; at 70 ℃; Reagent/catalyst;

Reference yield: 92.3%

1,2,4-Triazole (288-88-0) + 3‐(2‐chlorophenyl)‐2‐(4‐fluorophenyl)‐2‐(methanesulfonylmethyl)oxirane → 1-((3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole (135319-73-2,133855-98-8)

Guidance literature:

With tetrabutylammomium bromide; sodium hydride; In N,N-dimethyl-formamide; at 60 ℃; Reagent/catalyst;

Reference yield: 87.0%

1,2,4-Triazole (288-88-0) + C15H11BrClFO → 1-((3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole (135319-73-2,133855-98-8)

Guidance literature:

With potassium hydroxide; In N,N-dimethyl-formamide; at 20 - 120 ℃; for 8h; Solvent; Reagent/catalyst; Temperature;

upstream raw materials:

1,2,4-Triazole

2-chlorobenzyl 4-fluorophenyl ketone

1,2-dichloro-benzene

2-iodochlorobenzene

Refernces

• 1、 -. "Epoxiconazole intermediate, preparation method thereof, and preparation method of epoxiconazole". . . Retrieved 2019/02/13.
• 2、 -. "A catalytic air or oxygen gas ring method of oxidative synthesis of epoxiconazole". Paragraph 0030; 0031. . Retrieved 2017/03/08.