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

Base Information

• Chemical Name: 1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethanone
• CAS No.: 25700-04-3
• Molecular Formula: C10H9 N3 O
• Molecular Weight: 187.201
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80368933
• Nikkaji Number: J648.462J
• Wikidata: Q82155838
• Mol file: 25700-04-3.mol

Synonyms:25700-04-3;1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethanone;1-(4-(1H-1,2,4-triazol-1-yl)phenyl)ethanone;1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-one;1-(4-[1,2,4]Triazol-1-yl-phenyl)-ethanone;1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethan-1-one;SCHEMBL3358083;DTXSID80368933;KSFALYRBPWXTPD-UHFFFAOYSA-N;MFCD06655340;AKOS000221379;1-(4-Acetylphenyl)-1H-1,2,4-triazole;CS-0143624;EN300-12551;A1-02397;Z85921955;F2124-0754

Chemical Property of 1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethanone

Chemical Property:

• Vapor Pressure: 7.24E-06mmHg at 25°C
• Boiling Point: 376.5°Cat760mmHg
• Flash Point: 181.5°C
• PSA: 47.78000
• Density: 1.22g/cm³
• LogP: 1.46990
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 187.074561919
• Heavy Atom Count: 14
• Complexity: 211

Purity/Quality:

97% ^*data from raw suppliers

1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC=C(C=C1)N2C=NC=N2

Technology Process of 1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethanone

There total 4 articles about 1-[4-(1H-1,2,4-triazol-1-yl)phenyl]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: 93.0%

1,2,4-Triazole (288-88-0) + 4-Iodoacetophenone (13329-40-3) → 1-(4-(1H-1,2,4-triazol-1-yl)phenyl)ethanone (25700-04-3)

Guidance literature:

With copper(l) iodide; potassium carbonate; N-(pyridin-2-ylmethylene)pyridin-2-ylamine; In dimethyl sulfoxide; at 120 ℃; for 16h; Green chemistry;

DOI:10.1080/00397911.2018.1454474

Reference yield: 74.0%

1,2,4-Triazole (288-88-0) + 1-(4-fluorophenyl)ethanone (403-42-9) → 1-(4-(1H-1,2,4-triazol-1-yl)phenyl)ethanone (25700-04-3)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 110 ℃;

DOI:10.1016/j.ejmech.2011.06.037

Reference yield: 14.0%

1,2,4-Triazole (288-88-0) + para-chloroacetophenone (99-91-2) → 1-(4-(1H-1,2,4-triazol-1-yl)phenyl)ethanone (25700-04-3)

Guidance literature:

With caesium carbonate; bis[hydrotris(3-Me-imidazolin-2-ylidene)borate]triCu(I) BF₄; In dimethyl sulfoxide; at 100 ℃; for 24h;

DOI:10.1016/j.tet.2008.02.092

upstream raw materials:

1,2,4-Triazole

4-Iodoacetophenone

para-chloroacetophenone

1-(4-fluorophenyl)ethanone

Downstream raw materials:

C₂₀H₁₉N₃O₄

1-(4-(1H-1,2,4-triazol-1-yl)-phenyl)-3-(4-chlorophenyl)prop-2-en-1-one

1-(4-(1H-1,2,4-triazol-1-yl)phenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one

(S)-1-(4-(1H-1,2,4-triazol-1-yl)phenyl)ethanol

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