Di-o-tolylacetylene

Base Information

• Chemical Name: Di-o-tolylacetylene
• CAS No.: 5294-03-1
• Molecular Formula: C16H14
• Molecular Weight: 206.287
• Hs Code.: 2902909090
• DSSTox Substance ID: DTXSID50437185
• Nikkaji Number: J997.094K
• Mol file: 5294-03-1.mol

Synonyms:1,2-Di-o-tolylethyne;Di-o-tolylacetylene;5294-03-1;Di-o-tolyl-athin;Bis(2-tolyl)acetylene;1-methyl-2-[2-(2-methylphenyl)ethynyl]benzene;DTXSID50437185;1,1'-(Ethyne-1,2-diyl)bis(2-methylbenzene);E86033

Chemical Property of Di-o-tolylacetylene

Chemical Property:

• Boiling Point: 338.481oC at 760 mmHg
• Flash Point: 151.297oC
• PSA: 0.00000
• Density: 1.039g/cm3
• LogP: 3.70320
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 206.109550447
• Heavy Atom Count: 16
• Complexity: 251

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1C#CC2=CC=CC=C2C

Technology Process of Di-o-tolylacetylene

There total 42 articles about Di-o-tolylacetylene 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: 100.0%

1-methyl-2-(prop-1-yn-1-yl)benzene (57497-13-9) → di-o-tolylethyne (5294-03-1)

Guidance literature:

Me₃CCW(1,3-di-t-butylimidazolin-2-imino)[OCMe(CF₃)2]2; In hexane; at 60 ℃; for 0.5h; under 262.526 Torr;

DOI:10.1002/anie.200703184

Reference yield: 97.0%

ortho-methylphenyl iodide (615-37-2) + calcium carbide (75-20-7) → di-o-tolylethyne (5294-03-1)

Guidance literature:

With copper(l) iodide; palladium diacetate; triethylamine; triphenylphosphine; In acetonitrile; at 20 ℃; Inert atmosphere;

DOI:10.1016/j.tet.2011.08.042

Reference yield: 96.0%

ortho-methylphenyl iodide (615-37-2) + acetylene (74-86-2,25067-58-7) → di-o-tolylethyne (5294-03-1)

Guidance literature:

With piperidine; copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; at 80 ℃; for 0.25h;

DOI:10.1016/S0040-4020(98)00655-3

upstream raw materials:

α,α'-dibromo-2,2'-dimethyl-bibenzyl

2-bromo-1,1-di-o-tolyl-ethene

ortho-methylphenyl iodide

methanol

Downstream raw materials:

cis-2,2'-dimethylstilbene

1,2-bis(2-methylphenyl)-1,2-ethanedione

(E)-2,2'-dimethylstilbene

C₂₂H₂₀