3-Methoxy-4-(phenylethynyl)cyclobut-3-ene-1,2-dione

Base Information

• Chemical Name: 3-Methoxy-4-(phenylethynyl)cyclobut-3-ene-1,2-dione
• CAS No.: 113976-82-2
• Molecular Formula: C13H8O3
• Molecular Weight: 212.205
• DSSTox Substance ID: DTXSID60556018
• Wikidata: Q82437483
• Mol file: 113976-82-2.mol

Synonyms:113976-82-2;3-Methoxy-4-(phenylethynyl)cyclobut-3-ene-1,2-dione;DTXSID60556018

Chemical Property of 3-Methoxy-4-(phenylethynyl)cyclobut-3-ene-1,2-dione

Chemical Property:

• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 212.047344113
• Heavy Atom Count: 16
• Complexity: 425

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C(=O)C1=O)C#CC2=CC=CC=C2

Technology Process of 3-Methoxy-4-(phenylethynyl)cyclobut-3-ene-1,2-dione

There total 2 articles about 3-Methoxy-4-(phenylethynyl)cyclobut-3-ene-1,2-dione 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:

3,4-dimethoxy-3-cyclobutene-1,2-dione (5222-73-1) + lithium phenylacetylide (4440-01-1) → 3-methoxy-4-(phenylethynyl)-3-cyclobutene-1,2-dione (113976-82-2)

Guidance literature:

With trifluoroacetic anhydride; Yield given. Multistep reaction; 1.) THF, Et₂O, -78 deg C, 10 min, 2.) THF, Et₂O, - 78 deg C;

DOI:10.1021/jo00246a016

Reference yield:

2,3-dimethoxy-4-hydroxy-4-(2-phenyl-1-ethynyl)-2-cyclobuten-1-one (113976-70-8) → 3-methoxy-4-(phenylethynyl)-3-cyclobutene-1,2-dione (113976-82-2)

Guidance literature:

With sulfuric acid; trifluoroacetic anhydride; Yield given. Multistep reaction; 1.) Et₂O, 0 deg C, 20 min, 2.) Et₂O, 2 h;

DOI:10.1021/jo00246a016

Reference yield: 90.0%

1-hexynyllithium (17689-03-1) + 3-methoxy-4-(phenylethynyl)-3-cyclobutene-1,2-dione (113976-82-2) → 4-(1-Hexynyl)-4-hydroxy-3-methoxy-2-(phenylethynyl)-2-cyclobuten-1-one (118070-31-8)

Guidance literature:

In tetrahydrofuran; at -78 ℃;

DOI:10.1021/ja00185a030

upstream raw materials:

2,3-dimethoxy-4-hydroxy-4-(2-phenyl-1-ethynyl)-2-cyclobuten-1-one

3,4-dimethoxy-3-cyclobutene-1,2-dione

lithium phenylacetylide

Downstream raw materials:

3-Methoxy-2-phenylethynyl-4-pyrrol-1-yl-4-trimethylsilanyloxy-cyclobut-2-enone

4-(1-n-butylethenyl)-4-hydroxy-3-methoxy-2-(phenylethynyl)-2-cyclobuten-1-one

4-hydroxy-3-methoxy-4-(1-phenylethenyl)-2-(phenylethynyl)-2-cyclobuten-1-one

4-hydroxy-3-methoxy-4-(1-(phenylmethyl)ethenyl)-2-(phenylethynyl)-2-cyclobuten-1-one

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