1-Benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole

Base Information

• Chemical Name: 1-Benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole
• CAS No.: 214540-43-9
• Molecular Formula: C9H7 Br F N3
• Molecular Weight: 256.07
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID10447760
• Nikkaji Number: J1.009.609J
• Wikidata: Q82266646
• Mol file: 214540-43-9.mol

Synonyms:1-Benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole;214540-43-9;1-benzyl-3-bromo-5-fluoro-1,2,4-triazole;2-Oxocycloheptyl benzoate;SCHEMBL16014865;DTXSID10447760;AKOS027378873;GS-1904;CS-0449906;FT-0753752;A815390;1-Benzyl-3-bromo-5-fluoro-1H-[1,2,4]TRIAZOLE;1-benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole, AldrichCPR

Chemical Property of 1-Benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole

Chemical Property:

• Vapor Pressure: 1.34E-06mmHg at 25°C
• Refractive Index: 1.642
• Boiling Point: 399.7°Cat760mmHg
• Flash Point: 195.6°C
• PSA: 30.71000
• Density: 1.64g/cm³
• LogP: 2.22800
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 254.98074
• Heavy Atom Count: 14
• Complexity: 187

Purity/Quality:

99%, ^*data from raw suppliers

1-Benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C(=NC(=N2)Br)F

Technology Process of 1-Benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole

There total 2 articles about 1-Benzyl-3-bromo-5-fluoro-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: 70.0%

1-benzyl-3,5-dibromo-1H-[1,2,4]triazole (106724-85-0) → 1-benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole (214540-43-9)

Guidance literature:

With cesium fluoride; In dimethyl sulfoxide; at 120 ℃; for 5.5h;

DOI:10.1055/s-1998-6080

Reference yield:

benzyl mesylate (55791-06-5) + 3-Bromo-5-fluoro-1H-[1,2,4]triazole (42297-30-3) → 1-benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole (214540-43-9) + 1-Benzyl-5-bromo-3-fluoro-1H-[1,2,4]triazole (214540-49-5)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; Title compound not separated from byproducts; 1.) -5 deg C, 30 min, 2.) 23 deg C, 12 h;

DOI:10.1055/s-1998-6080

Reference yield:

1-(2-fluorobenzyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine + 1-benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole (214540-43-9) → 3-(1-benzyl-5-fluoro-1H-1,2,4-triazol-3-yl)-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine

Guidance literature:

1-(2-fluorobenzyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine; 1-benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole; In toluene; for 0.0833333h; Inert atmosphere;

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; at 80 - 110 ℃; for 22.5h;

upstream raw materials:

benzyl mesylate

3-Bromo-5-fluoro-1H-[1,2,4]triazole

1-benzyl-3,5-dibromo-1H-[1,2,4]triazole

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