4H-1,2,4-Triazole, 4-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-(phenoxymethyl)-

Base Information

• Chemical Name: 4H-1,2,4-Triazole, 4-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-(phenoxymethyl)-
• CAS No.: 141079-14-3
• Molecular Formula: C₂₁H₁₄ClF₂N₃O
• Molecular Weight: 397.811
• DSSTox Substance ID: DTXSID40161563
• Wikidata: Q83029988
• Mol file: 141079-14-3.mol

Synonyms:BRN 5458558;4H-1,2,4-Triazole, 4-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-(phenoxymethyl)-;141079-14-3;4-(3-Chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-(phenoxymethyl)-4H-1,2,4-triazole;C21H14ClF2N3O;DTXSID40161563;C21-H14-Cl-F2-N3-O;LS-155885

Chemical Property of 4H-1,2,4-Triazole, 4-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-(phenoxymethyl)-

Chemical Property:

• Vapor Pressure: 6.41E-13mmHg at 25°C
• Boiling Point: 568°C at 760 mmHg
• Flash Point: 297.3°C
• Density: 1.33g/cm³
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 397.0793461
• Heavy Atom Count: 28
• Complexity: 488

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OCC2=NN=C(N2C3=CC(=C(C=C3)F)Cl)C4=CC=C(C=C4)F

Technology Process of 4H-1,2,4-Triazole, 4-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-(phenoxymethyl)-

There total 5 articles about 4H-1,2,4-Triazole, 4-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-(phenoxymethyl)- 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:

3-chloro-4-fluorophenylamine (367-21-5) → 4-(3-Chloro-4-fluoro-phenyl)-3-(4-fluoro-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazole (141079-14-3)

Guidance literature:

Multi-step reaction with 5 steps

1: 90 percent / pyridine / benzene / 1 h / Ambient temperature

2: 80 percent / K₂CO₃ / acetone / 4 h / Heating

3: 60 percent / Lawesson's reagent / toluene / 2 h / Heating

4: K₂CO₃ / acetone / 4 h / Heating

5: dimethylformamide / 6 h / Heating

With Lawessons reagent; pyridine; potassium carbonate; In N,N-dimethyl-formamide; acetone; toluene; benzene;

Reference yield:

N-(2-chloroacetyl)-3-chloro-4-fluoroaniline (96980-64-2) → 4-(3-Chloro-4-fluoro-phenyl)-3-(4-fluoro-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazole (141079-14-3)

Guidance literature:

Multi-step reaction with 4 steps

1: 80 percent / K₂CO₃ / acetone / 4 h / Heating

2: 60 percent / Lawesson's reagent / toluene / 2 h / Heating

3: K₂CO₃ / acetone / 4 h / Heating

4: dimethylformamide / 6 h / Heating

With Lawessons reagent; potassium carbonate; In N,N-dimethyl-formamide; acetone; toluene;

Reference yield:

N-(3-chloro-4-fluorophenyl)-2-phenoxyacetamide (141079-23-4) → 4-(3-Chloro-4-fluoro-phenyl)-3-(4-fluoro-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazole (141079-14-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 60 percent / Lawesson's reagent / toluene / 2 h / Heating

2: K₂CO₃ / acetone / 4 h / Heating

3: dimethylformamide / 6 h / Heating

With Lawessons reagent; potassium carbonate; In N,N-dimethyl-formamide; acetone; toluene;

upstream raw materials:

4-fluorobenzoyl hydrazide

N-(3-Chloro-4-fluoro-phenyl)-2-phenoxy-thioacetimidic acid methyl ester

3-chloro-4-fluorophenylamine

N-(2-chloroacetyl)-3-chloro-4-fluoroaniline