1,2-Diethynyl-3-methylbenzene

Base Information

• Chemical Name: 1,2-Diethynyl-3-methylbenzene
• CAS No.: 412041-40-8
• Molecular Formula: C₁₁H₈
• Molecular Weight: 140.185
• DSSTox Substance ID: DTXSID40605194
• Nikkaji Number: J1.509.764G
• Wikidata: Q82503384
• Mol file: 412041-40-8.mol

Synonyms:412041-40-8;1,2-Diethynyl-3-methylbenzene;BENZENE, 1,2-DIETHYNYL-3-METHYL-;DTXSID40605194;Benzene,1,2-diethynyl-3-methyl-(9ci);DB-285221

Chemical Property of 1,2-Diethynyl-3-methylbenzene

Chemical Property:

• PSA: 0.00000
• LogP: 1.95760
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 140.062600255
• Heavy Atom Count: 11
• Complexity: 219

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)C#C)C#C

Technology Process of 1,2-Diethynyl-3-methylbenzene

There total 2 articles about 1,2-Diethynyl-3-methylbenzene 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-methyl-1,2-phenylene)bis(ethyne-2,1-diyl))bis(trimethylsilane) → 1,2-diethynyl-3-methylbenzene (412041-40-8)

Guidance literature:

With potassium carbonate; In methanol;

DOI:10.1016/S0040-4020(01)00247-2

Reference yield:

3-methyl-1,2-phenylene bis(trifluoromethanesulfonate) → 1,2-diethynyl-3-methylbenzene (412041-40-8)

Guidance literature:

Multi-step reaction with 2 steps

1: bis-triphenylphosphine-palladium(II) chloride; tetra-(n-butyl)ammonium iodide; piperidine; copper(l) iodide / 24 h / 100 °C / Inert atmosphere

2: potassium carbonate / methanol / 1.5 h / 0 °C / Inert atmosphere

With piperidine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; tetra-(n-butyl)ammonium iodide; potassium carbonate; In methanol;

DOI:10.1002/chem.201700689

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