1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone

Base Information

• Chemical Name: 1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone
• CAS No.: 58905-19-4
• Molecular Formula: C10H8ClN3O
• Molecular Weight: 221.646
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80352014
• Nikkaji Number: J372.630D
• Wikidata: Q82128924
• ChEMBL ID: CHEMBL2063490
• Mol file: 58905-19-4.mol

Synonyms:58905-19-4;1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone;1-(4-CHLOROPHENYL)-2-(1H-1,2,4-TRIAZOLE-1-YL)-ETHANONE;1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone;1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one;1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone;1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-ethanone;1-(4-chlorophenyl)-2-(1h-1,2,4-triazole-1-yl)ethanone;Bionet2_001558;4-chlorophenyl 1,2,4-triazol-1-yl-methyl ketone;MLS001195316;SCHEMBL7293623;CHEMBL2063490;DTXSID80352014;ZDGXDQYBMSMZLC-UHFFFAOYSA-N;HMS1368I02;HMS2853P09;MFCD00661736;STK503738;p-chlorophenacyl-1H-1,2,4-triazole;AKOS000583030;CCG-103283;SMR000550564;CS-0268164;EU-0033550;alpha-1,2,4-triazol-1-yl-p-chloroacetophenone;E74103;2-(1,2,4-triazol-1-yl)-4'-chloroacetophenone;4-chlorophenyl 1,2,4-triazol-1-ylmethyl ketone;12E-011;SR-01000390581;SR-01000390581-1;Z56837214;1-(4chlorophenyl)-2-(1h-1,2,4-triazol-1-yl)ethanone;1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl) ethanone;1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-l-yl) ethanone

Chemical Property of 1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone

Chemical Property:

• PSA: 47.78000
• LogP: 1.81440
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 221.0355896
• Heavy Atom Count: 15
• Complexity: 229

Purity/Quality:

98%min ^*data from raw suppliers

1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone ^*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)Cl

Technology Process of 1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone

There total 13 articles about 1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-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: 98.0%

1,2,4-Triazole (288-88-0) + p-chlorophenacyl chloride (937-20-2) → 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone (58905-19-4)

Guidance literature:

1,2,4-Triazole; With sodium carbonate; In toluene; at 20 ℃; for 0.5h;

p-chlorophenacyl chloride; In toluene; Solvent; Reflux;

Reference yield: 96.0%

sodium triazole (41253-21-8) + p-chlorophenacyl chloride (937-20-2) → 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone (58905-19-4)

Guidance literature:

In acetonitrile; at 80 - 85 ℃;

Reference yield: 93.0%

1,2,4-Triazole (288-88-0) + 4-chlorobenzoylmethyl bromide (536-38-9) → 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone (58905-19-4)

Guidance literature:

1,2,4-Triazole; With potassium carbonate; In acetone; at 20 ℃; for 0.666667h;

4-chlorobenzoylmethyl bromide; In acetone; at 0 ℃; for 0.5h;

upstream raw materials:

1,2,4-Triazole

4-chlorobenzoylmethyl bromide

1-(4-chlorophenyl)-2-(1,2,4-4H-triazol-4-yl)ethanone

1-(4-chlorophenacyl)-4-amino-1H-1,2,4-triazolium bromide

Downstream raw materials:

1,3-bis(1H-1,2,4-triazol-1-yl)-2-(4-chlorophenyl)-2-propanol

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

1-(4-chlorophenyl)-N-methyl-2-(1H-1,2,4-triazol-1-yl)-ethanimine N-oxide