1-Ethynyl-2,4-dimethylbenzene

Base Information

• Chemical Name: 1-Ethynyl-2,4-dimethylbenzene
• CAS No.: 16017-30-4
• Molecular Formula: C10H10
• Molecular Weight: 130.189
• Hs Code.: 2902909090
• DSSTox Substance ID: DTXSID40166811
• Nikkaji Number: J1.914.265E
• Wikidata: Q83036065
• Mol file: 16017-30-4.mol

Synonyms:1-ethynyl-2,4-dimethylbenzene;16017-30-4;1-ethynyl-2,4-dimethyl-benzene;2,4-Dimethylphenylacetylene;Benzene, 1-ethynyl-2,4-dimethyl-;2,4-dimethyl-1-ethynylbenzene;Benzene,1-ethynyl-2,4-dimethyl-;DTXSID40166811;GMODJHLJRNXLMC-UHFFFAOYSA-N;MFCD08703476;AKOS010651476;AB91827;AS-61199;CS-0308535;FT-0757875;A18259;D95875;EN300-1235017

Chemical Property of 1-Ethynyl-2,4-dimethylbenzene

Chemical Property:

• Vapor Pressure: 0.778mmHg at 25°C
• Boiling Point: 189.7°Cat760mmHg
• Flash Point: 56.7°C
• PSA: 0.00000
• Density: 0.93g/cm³
• LogP: 2.28470
• Storage Temp.: 2-8°C
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 130.078250319
• Heavy Atom Count: 10
• Complexity: 149

Purity/Quality:

98%min ^*data from raw suppliers

1-ETHYNYL-2,4-DIMETHYL-BENZENE 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Ethynyl-2,4-dimethylbenzene

There total 10 articles about 1-Ethynyl-2,4-dimethylbenzene 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: 92.0%

((2,4-dimethylphenyl)ethynyl)trimethylsilane (562813-14-3) → 1-ethynyl-2,4-dimethylbenzene (16017-30-4)

Guidance literature:

With potassium hydroxide; In methanol; for 3h;

DOI:10.1021/ol034320+

Reference yield: 55.0%

1-(1,1-Dichloro-ethyl)-2,4-dimethyl-benzene (16017-29-1) → 1-ethynyl-2,4-dimethylbenzene (16017-30-4)

Guidance literature:

With potassium hydroxide; In ethanol; Heating;

Reference yield:

1-iodo-2,4-dimethylbenzene (4214-28-2) → 1-ethynyl-2,4-dimethylbenzene (16017-30-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 96 percent / H₂; CuI; triethylamine / dichlorobis(triphenylphosphine)palladium(II) / 2 h / 20 °C

2: 92 percent / KOH / methanol / 3 h

With potassium hydroxide; copper(l) iodide; hydrogen; triethylamine; bis-triphenylphosphine-palladium(II) chloride; In methanol; 1: Sonogashira coupling;

DOI:10.1021/ol034320+

upstream raw materials:

1-(2,4-Dimethylphenyl)vinyl chloride

1-(1,1-Dichloro-ethyl)-2,4-dimethyl-benzene

((2,4-dimethylphenyl)ethynyl)trimethylsilane

1-iodo-2,4-dimethylbenzene

Downstream raw materials:

1-iodoethynyl-2,4-dimethyl-benzene

1-(2,4-Dimethylphenyl)vinyl bromide

(E)-1,2-Dibromo-1-(2,4-dimethylphenyl)ethylene

(Z)-1,2-Dibromo-1-(2,4-dimethylphenyl)ethylene

Refernces

• 1、 -. "POLYMERIZABLE COMPOUND AND OPTICAL ANISOTROPIC MATERIAL". Paragraph 0110; 0112. . Retrieved 2016/10/09.
• 2、 Elangovan, Arumugasamy,Wang, Yu-Hsiang,Ho, Tong-Ing. "Sonogashira coupling reaction with diminished homocoupling". . p. 1841 - 1844. Retrieved 2007/10/03.