3-Methylphenylacetylene

Base Information

• Chemical Name: 3-Methylphenylacetylene
• CAS No.: 766-82-5
• Molecular Formula: C9H8
• Molecular Weight: 116.163
• Hs Code.: 29029090
• European Community (EC) Number: 628-378-8
• DSSTox Substance ID: DTXSID00227412
• Nikkaji Number: J1.142.029J
• Wikidata: Q72477903
• Mol file: 766-82-5.mol

Synonyms:1-ethynyl-3-methylbenzene;3-Ethynyltoluene;766-82-5;3-Methylphenylacetylene;m-Tolylacetylene;1-ethynyl-3-methyl-benzene;3'-METHYLPHENYL ACETYLENE;Benzene, 1-ethynyl-3-methyl-;Benzene,1-ethynyl-3-methyl-;3'-Methylphenylacetylene;3-tolylacetylene;ethynyl-3-methylbenzene;3-Ethynyltoluene, 97%;RENYIDZOAFFNHC-UHFFFAOYSA-;DTXSID00227412;MFCD01318174;AKOS009157302;PS-4892;A9719;E0665;FT-0629022;EN300-103708;Q-102462;2-(2-METHOXY-PHENYL)-QUINOLINE-4-CARBOXYLICACID

Chemical Property of 3-Methylphenylacetylene

Chemical Property:

• Appearance/Colour: Clear light yellow to brown liquid
• Vapor Pressure: 1.48mmHg at 25°C
• Refractive Index: n20/D 1.5440(lit.)
• Boiling Point: 176.3 °C at 760 mmHg
• Flash Point: 47.4 °C
• PSA: 0.00000
• Density: 0.93 g/cm³
• LogP: 1.97630
• Storage Temp.: Flammables area
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 116.062600255
• Heavy Atom Count: 9
• Complexity: 126

Purity/Quality:

98% ^*data from raw suppliers

3-Ethynyltoluene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38-65
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C#C
• Uses: 3-ETHYNYLTOLUENE is a useful research chemical.

Technology Process of 3-Methylphenylacetylene

There total 21 articles about 3-Methylphenylacetylene 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: 93.0%

(2-(3-methylphenyl)ethynyl)trimethylsilane (40230-90-8) → 1-ethynyl-3-methyl-benzene (766-82-5)

Guidance literature:

With potassium carbonate; In methanol; at 25 ℃; for 3h;

DOI:10.3184/030823407X275928

Reference yield: 90.0%

N-methylmethane sulphonamide (1184-85-6) + 1-(bromo-ethynyl)-3-methyl-benzene (33675-43-3) → 1-ethynyl-3-methyl-benzene (766-82-5)

Guidance literature:

With 1,10-Phenanthroline; copper(ll) sulfate pentahydrate; potassium carbonate; toluene; at 80 ℃; Inert atmosphere;

DOI:10.1021/ol503172h

Reference yield: 72.0%

2-methyl-4-(3'-methylphenyl)but-3-yn-2-ol (63079-66-3) → 1-ethynyl-3-methyl-benzene (766-82-5)

Guidance literature:

With potassium hydroxide; In methanol; toluene; at 140 ℃;

upstream raw materials:

(2-(3-methylphenyl)ethynyl)trimethylsilane

acetaldehyde

m-tolylmagnesium bromide

methanol

Downstream raw materials:

4-(3-tolyl)furan-2(5H)-one

3-(m-tolyl)furan-2(5H)-one

2-phenyl-2-(4-m-tolyl-[1,2,3]triazol-1-yl)-ethanol

1,1'-bis(m-tolylethynyl)ferrocene

Refernces

• 1、 Varga, Bálint,Tóth, Balázs L.,Béke, Ferenc,Csenki, János T.,Kotschy, András,Novák, Zoltán. "Synthesis and Photochemical Application of Hydrofluoroolefin (HFO) Based Fluoroalkyl Building Block". supporting information. p. 4925 - 4929. Retrieved 2021/07/01.
• 2、 Qiu, Sheng-Qi,Ahmad, Tanveer,Xu, Yun-He,Loh, Teck-Peng. "Palladium-Catalyzed Cascade Intramolecular Cyclization and Allylation of Enynoates with Allylic Alcohols". . p. 6729 - 6736. Retrieved 2019/06/14.