(3Z)-3-[(4-chlorophenyl)methylidene]-5-phenylthiophen-2-one

Base Information

• Chemical Name: (3Z)-3-[(4-chlorophenyl)methylidene]-5-phenylthiophen-2-one
• CAS No.: 80224-53-9
• Molecular Formula: C17H11ClOS
• Molecular Weight: 298.7866
• NSC Number: 243398
• DSSTox Substance ID: DTXSID20420362
• Wikidata: Q82231613

Synonyms:NSC243398;80224-53-9;DTXSID20420362;NSC-243398

Chemical Property of (3Z)-3-[(4-chlorophenyl)methylidene]-5-phenylthiophen-2-one

Chemical Property:

• Vapor Pressure: 1.97E-09mmHg at 25°C
• Boiling Point: 481.6°Cat760mmHg
• Flash Point: 245°C
• Density: 1.358g/cm³
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 298.0219138
• Heavy Atom Count: 20
• Complexity: 426

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=CC(=CC3=CC=C(C=C3)Cl)C(=O)S2
• Isomeric SMILES: C1=CC=C(C=C1)C2=C/C(=C/C3=CC=C(C=C3)Cl)/C(=O)S2

Technology Process of (3Z)-3-[(4-chlorophenyl)methylidene]-5-phenylthiophen-2-one

There total 2 articles about (3Z)-3-[(4-chlorophenyl)methylidene]-5-phenylthiophen-2-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: 76.0%

5-phenyl-3H-thiophen-2-one (939-09-3) + 4-chlorobenzaldehyde (104-88-1) → 3-[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-5-phenyl-3H-thiophen-2-one (80224-53-9)

Guidance literature:

With hydrogenchloride; In ethanol; 1.) ice bath, 3 h, 2.) 0 deg C, 1 h;

DOI:10.1021/jo00166a023

Reference yield:

5-phenyl-3H-furan-2-one (1955-39-1) + 4-chlorobenzaldehyde (104-88-1) → 3-(4-chlorobenzylidene)-5-phenylthiophen-2-(3H)one (80224-53-9)

Guidance literature:

Yield given. Multistep reaction;

Reference yield: 48.0%

3-[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-5-phenyl-3H-thiophen-2-one (80224-53-9) → 2-(4-Chloro-phenyl)-5-phenyl-thiophene-3-carboxylic acid (86239-22-7)

Guidance literature:

With potassium hydroxide; In methanol; Heating;

DOI:10.1021/jo00166a023

upstream raw materials:

5-phenyl-3H-furan-2-one

4-chlorobenzaldehyde

5-phenyl-3H-thiophen-2-one

Downstream raw materials:

2-(4-Chloro-phenyl)-5-phenyl-thiophene-3-carboxylic acid

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