Ethanone, 1-(4-chlorophenyl)-2-[(6-methyl-4-pyrimidinyl)thio]-

Base Information

• Chemical Name: Ethanone, 1-(4-chlorophenyl)-2-[(6-methyl-4-pyrimidinyl)thio]-
• CAS No.: 89991-22-0
• Molecular Formula: C13H11ClN2OS
• Molecular Weight: 278.762
• DSSTox Substance ID: DTXSID40362811
• Wikidata: Q82146246

Synonyms:89991-22-0;1-(4-Chlorophenyl)-2-((6-methylpyrimidin-4-yl)thio)ethanone;1-(4-chlorophenyl)-2-[(6-methylpyrimidin-4-yl)thio]ethanone;Ethanone, 1-(4-chlorophenyl)-2-[(6-methyl-4-pyrimidinyl)thio]-;DTXSID40362811;MFCD10480045;AKOS001899127;CCG-152028

Chemical Property of Ethanone, 1-(4-chlorophenyl)-2-[(6-methyl-4-pyrimidinyl)thio]-

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 278.0280618
• Heavy Atom Count: 18
• Complexity: 282

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NC=N1)SCC(=O)C2=CC=C(C=C2)Cl

Technology Process of Ethanone, 1-(4-chlorophenyl)-2-[(6-methyl-4-pyrimidinyl)thio]-

There total 2 articles about Ethanone, 1-(4-chlorophenyl)-2-[(6-methyl-4-pyrimidinyl)thio]- 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: 75.0%

6-methylpyrimidine-4(3H)-thione (51793-97-6) + 4-chlorobenzoylmethyl bromide (536-38-9) → 1-(4-Chloro-phenyl)-2-(6-methyl-pyrimidin-4-ylsulfanyl)-ethanone (89991-22-0)

Guidance literature:

With sodium hydroxide; In ethanol; for 6h;

DOI:10.1016/S0040-4020(01)91330-4

Reference yield:

6-methyl-3H-pyrimidin-4-one (3524-87-6,156647-95-9) → 1-(4-Chloro-phenyl)-2-(6-methyl-pyrimidin-4-ylsulfanyl)-ethanone (89991-22-0)

Guidance literature:

Multi-step reaction with 2 steps

1: P₂S₅ / xylene

2: 75 percent / 2percent NaOH aq / ethanol / 6 h

With sodium hydroxide; tetraphosphorus decasulfide; In ethanol; xylene;

DOI:10.1016/S0040-4020(01)91330-4

Reference yield: 40.0%

1-(4-Chloro-phenyl)-2-(6-methyl-pyrimidin-4-ylsulfanyl)-ethanone (89991-22-0) → 6-methyl-3H-pyrimidin-4-one (3524-87-6,156647-95-9) + 2,5-bis-(4-chloro-phenyl)-[1,4]dithiine (2244-77-1) + 1-<4-(4'-chlorophenyl)-2-thiazolyl>-2-propanone (89991-28-6)

Guidance literature:

With hydrogenchloride; perchloric acid; In methanol; Heating;

DOI:10.1016/S0040-4020(01)91330-4

upstream raw materials:

6-methylpyrimidine-4(3H)-thione

4-chlorobenzoylmethyl bromide

6-methyl-3H-pyrimidin-4-one

Downstream raw materials:

6-methyl-3H-pyrimidin-4-one

2,5-bis-(4-chloro-phenyl)-[1,4]dithiine

1-<4-(4'-chlorophenyl)-2-thiazolyl>-2-propanone

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