4-(4-Chlorophenyl)-2-((4-chlorophenyl)methylene)-1,3-dithiole

Base Information

• Chemical Name: 4-(4-Chlorophenyl)-2-((4-chlorophenyl)methylene)-1,3-dithiole
• CAS No.: 54671-34-0
• Molecular Formula: C₁₆H₁₀Cl₂S₂
• Molecular Weight: 337.293
• Wikidata: Q76387520
• Mol file: 54671-34-0.mol

Synonyms:4-(4-Chlorophenyl)-2-((4-chlorophenyl)methylene)-1,3-dithiole;1,3-Dithiole, 4-(4-chlorophenyl)-2-((4-chlorophenyl)methylene)-;54671-34-0;C16H10Cl2S2;C16-H10-Cl2-S2;LS-63333

Chemical Property of 4-(4-Chlorophenyl)-2-((4-chlorophenyl)methylene)-1,3-dithiole

Chemical Property:

• Vapor Pressure: 4.34E-09mmHg at 25°C
• Boiling Point: 485°C at 760 mmHg
• Flash Point: 225.6°C
• Density: 1.436g/cm³
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 335.9600981
• Heavy Atom Count: 20
• Complexity: 389

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=C2SC=C(S2)C3=CC=C(C=C3)Cl)Cl
• Isomeric SMILES: C1=CC(=CC=C1/C=C\2/SC=C(S2)C3=CC=C(C=C3)Cl)Cl

Technology Process of 4-(4-Chlorophenyl)-2-((4-chlorophenyl)methylene)-1,3-dithiole

There total 3 articles about 4-(4-Chlorophenyl)-2-((4-chlorophenyl)methylene)-1,3-dithiole 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: 70.0%

potassium 2-p-chlorophenylethynethiolate (125011-67-8) → 4-(4-Chloro-phenyl)-2-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-[1,3]dithiole (54671-34-0) + 2-phenylimino-4-p-chlorophenyl-1,3-thiaselenole (140241-20-9)

Guidance literature:

With selenium; phenyl isocyanate; In tetrahydrofuran; acetonitrile; a) reflux, 1 h, b) RT, 6 h;

Reference yield: 10.0%

phenyl isocyanate (1197040-29-1,931-54-4) + potassium 2-p-chlorophenylethynethiolate (125011-67-8) → 4-(4-Chloro-phenyl)-2-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-[1,3]dithiole (54671-34-0) + 2-phenylimino-4-p-chlorophenyl-1,3-thiaselenole (140241-20-9)

Guidance literature:

With selenium; In tetrahydrofuran; acetonitrile; a) reflux, 1 h, b) RT, 6 h;

Reference yield:

4-(4-chlorophenyl)-[1,2,3]-thiadiazole (18212-23-2) → 4-(4-Chloro-phenyl)-2-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-[1,3]dithiole (54671-34-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 40 percent / KOH / ethanol; dioxane / 0.5 h

2: 10 percent / Se / tetrahydrofuran; acetonitrile / a) reflux, 1 h, b) RT, 6 h

With potassium hydroxide; selenium; In tetrahydrofuran; 1,4-dioxane; ethanol; acetonitrile;

upstream raw materials:

phenyl isocyanate

potassium 2-p-chlorophenylethynethiolate

4-(4-chlorophenyl)-[1,2,3]-thiadiazole