1-(4-Chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one

Base Information

• Chemical Name: 1-(4-Chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• CAS No.: 81234-31-3
• Molecular Formula: C11H10ClN3O
• Molecular Weight: 235.673
• DSSTox Substance ID: DTXSID40514050
• Wikidata: Q82374157

Synonyms:1-(4-Chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one;81234-31-3;DTXSID40514050

Chemical Property of 1-(4-Chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 235.0512396
• Heavy Atom Count: 16
• Complexity: 241

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CCN2C=NC=N2)Cl

Technology Process of 1-(4-Chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one

There total 2 articles about 1-(4-Chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one 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:

1,2,4-Triazole (288-88-0) + 1-(4-chlorophenyl)-3-dimethylamino-propan-1-one hydrochloride (1798-83-0) → 1-(4-Chloro-phenyl)-3-[1,2,4]triazol-1-yl-propan-1-one (81234-31-3)

Guidance literature:

In ethanol; water; for 16h; Heating;

DOI:10.1021/jm00391a037

Reference yield:

para-chloroacetophenone (99-91-2) → 1-(4-Chloro-phenyl)-3-[1,2,4]triazol-1-yl-propan-1-one (81234-31-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 36percent aq. HCl / ethanol / 15 h / Heating

2: ethanol; H₂O / 16 h / Heating

With hydrogenchloride; In ethanol; water;

DOI:10.1021/jm00391a037

Reference yield:

1-(4-Chloro-phenyl)-3-[1,2,4]triazol-1-yl-propan-1-one (81234-31-3) → C11H11ClN4O

Guidance literature:

With hydroxylamine hydrochloride; sodium acetate; In methanol; at 20 ℃; for 20h;

upstream raw materials:

1,2,4-Triazole

1-(4-chlorophenyl)-3-dimethylamino-propan-1-one hydrochloride

para-chloroacetophenone

Downstream raw materials:

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

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