1-(4-Fluorophenyl)-2-(1H-1,2,4-triazole-1-yl)ethanone

Base Information

• Chemical Name: 1-(4-Fluorophenyl)-2-(1H-1,2,4-triazole-1-yl)ethanone
• CAS No.: 58905-21-8
• Molecular Formula: C10H8FN3O
• Molecular Weight: 205.191
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00439593
• Nikkaji Number: J372.631B
• Wikidata: Q82255583
• ChEMBL ID: CHEMBL2063491
• Mol file: 58905-21-8.mol

Synonyms:58905-21-8;1-(4-Fluorophenyl)-2-(1H-1,2,4-triazole-1-yl)ethanone;1-(4-Fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone;1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone;1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one;SCHEMBL673406;CHEMBL2063491;DTXSID00439593;IKOAKIRZMHXFFT-UHFFFAOYSA-N;CS-0331692;FT-0640566;A832067;2-(1H-1,2,4-triazol-1-yl)-4'-fluoroacetophenone;4'-fluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone;4'-fluoro-2-(1H-1,2,4-triazol-1-yl)-acetophenone;alpha-(1H-1,2,4-Triazole-1-yl)-4'-fluoroacetophenone;1-(4-Fluorophenyl)-2-(1h-[1,2,4]TRIAZOLE-1-yl)ethanone

Chemical Property of 1-(4-Fluorophenyl)-2-(1H-1,2,4-triazole-1-yl)ethanone

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.609
• Boiling Point: 396.111°C at 760 mmHg
• PKA: 2.13±0.10(Predicted)
• Flash Point: 193.361°C
• PSA: 9.23000
• Density: 1.307g/cm³
• LogP: 2.06770
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 205.06514005
• Heavy Atom Count: 15
• Complexity: 229

Purity/Quality:

98%min ^*data from raw suppliers

1-(4-Fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CN2C=NC=N2)F

Technology Process of 1-(4-Fluorophenyl)-2-(1H-1,2,4-triazole-1-yl)ethanone

There total 10 articles about 1-(4-Fluorophenyl)-2-(1H-1,2,4-triazole-1-yl)ethanone 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: 91.0%

1,2,4-Triazole (288-88-0) + 2-Chloro-4'-fluoroacetophenone (456-04-2) → 4'-fluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone (58905-21-8)

Guidance literature:

With potassium carbonate; In acetonitrile; at 85 ℃; for 0.833333h; microwave irradiation;

DOI:10.1016/j.tetlet.2006.03.199

Reference yield: 82.7%

1,2,3-triazole (288-36-8) + 2-bromo-4'-fluoroacetophenone (403-29-2) → 4'-fluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone (58905-21-8)

Guidance literature:

With potassium hydroxide; In N,N-dimethyl-formamide; at 110 ℃; for 3h; Solvent; Temperature; Reagent/catalyst;

Reference yield: 72.0%

1,2,4-Triazole (288-88-0) + 2-Chloro-4'-fluoroacetophenone (456-04-2) → 1-(4-Fluoro-phenyl)-2-[1,2,4]triazol-4-yl-ethanone (128136-94-7) + 4'-fluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone (58905-21-8)

Guidance literature:

With potassium carbonate; In acetonitrile; at 20 ℃; for 5h;

DOI:10.1248/cpb.48.1148

upstream raw materials:

1,2,4-Triazole

2-bromo-4'-fluoroacetophenone

1-(4-Fluoro-phenyl)-2-[1,2,4]triazol-4-yl-ethanone

2-Chloro-4'-fluoroacetophenone

Downstream raw materials:

1-(4-Fluoro-phenyl)-2-[1,2,4]triazol-1-yl-propenone

1-[2,3-epoxy-2-(4-fluorophenyl)propyl]-1H-1,2,4-triazole

2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-trimethylsilylpent-4-en-2-ol

α-(1H-1,2,4-triazolo-1-yl)-α-bromo-para-fluoroacetophenone