2H-Pyran-3-carbonitrile, 6-(4-chlorophenyl)-4-(methylthio)-2-oxo-

Base Information

• Chemical Name: 2H-Pyran-3-carbonitrile, 6-(4-chlorophenyl)-4-(methylthio)-2-oxo-
• CAS No.: 94835-61-7
• Molecular Formula: C13H8ClNO2S
• Molecular Weight: 277.731
• ChEMBL ID: CHEMBL326914
• DSSTox Substance ID: DTXSID90408152
• Nikkaji Number: J921.110A
• Wikidata: Q82213531

Synonyms:94835-61-7;2H-Pyran-3-carbonitrile, 6-(4-chlorophenyl)-4-(methylthio)-2-oxo-;6-(4-chlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile;ST50993149;CHEMBL326914;DTXSID90408152;AKOS024362261;AK-087/13659015;6-(4-chlorophenyl)-4-(methylsulfanyl)-2-oxo-2H-pyran-3-carbonitrile

Chemical Property of 2H-Pyran-3-carbonitrile, 6-(4-chlorophenyl)-4-(methylthio)-2-oxo-

Chemical Property:

• Melting Point: 240 °C(Solv: methanol (67-56-1))
• Boiling Point: 387.9±42.0 °C(Predicted)
• PSA: 79.30000
• Density: 1.42±0.1 g/cm3(Predicted)
• LogP: 3.55378
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 276.9964274
• Heavy Atom Count: 18
• Complexity: 467

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=C(C(=O)OC(=C1)C2=CC=C(C=C2)Cl)C#N

Technology Process of 2H-Pyran-3-carbonitrile, 6-(4-chlorophenyl)-4-(methylthio)-2-oxo-

There total 5 articles about 2H-Pyran-3-carbonitrile, 6-(4-chlorophenyl)-4-(methylthio)-2-oxo- 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: 60.0%

para-chloroacetophenone (99-91-2) + methyl 2-cyano-3,3-bis(methylsulfanyl)acrylate (3490-92-4) → 6-(4-chlorophenyl)-3-cyano-4-methylsulfanyl-2H-pyran-2-one (94835-61-7)

Guidance literature:

With potassium hydroxide; In dimethyl sulfoxide; at 25 - 28 ℃;

DOI:10.1021/acs.joc.9b00293

Reference yield:

ethyl 2-cyano-3,3-di(methylsulfanyl)acrylate (17823-58-4) + para-chloroacetophenone (99-91-2) → 6-(4-chlorophenyl)-3-cyano-4-methylsulfanyl-2H-pyran-2-one (94835-61-7)

Guidance literature:

With potassium hydroxide; In N,N-dimethyl-formamide;

DOI:10.1016/S0960-894X(97)10153-6

Reference yield:

para-chloroacetophenone (99-91-2) + ethyl 2-cyano-3,3-bis(thiomethyl)propenoate → 6-(4-chlorophenyl)-3-cyano-4-methylsulfanyl-2H-pyran-2-one (94835-61-7)

Guidance literature:

With potassium hydroxide; In N,N-dimethyl-formamide; at 28 - 30 ℃; for 6h;

upstream raw materials:

para-chloroacetophenone

methyl 2-cyano-3,3-bis(methylsulfanyl)acrylate

ethyl 2-cyano-3,3-di(methylsulfanyl)acrylate

4-chlorobenzaldehyde

Downstream raw materials:

4-cyclohexylamino-3-cyano-2H-pyran-2one

<5-(4-chlorophenyl)-1H-pyrazol-3-yl>acetonitrile

3-Cyano-6-(4-chlorophenyl)-4-(4-methylpiperidino)-2H-pyran-2-one

6-(4-chloro-phenyl)-2-oxo-4-(4-phenyl-piperazin-1-yl)-2H-pyran-3-carbonitrile

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