3-Ethynylanisole

Base Information

• Chemical Name: 3-Ethynylanisole
• CAS No.: 768-70-7
• Molecular Formula: C9H8O
• Molecular Weight: 132.162
• Hs Code.: 29093090
• European Community (EC) Number: 877-966-2
• DSSTox Substance ID: DTXSID90348802
• Nikkaji Number: J632.326J
• Wikidata: Q72477697
• ChEMBL ID: CHEMBL1288325
• Mol file: 768-70-7.mol

Synonyms:3-Ethynylanisole;768-70-7;1-ethynyl-3-methoxybenzene;3-Methoxyphenylacetylene;benzene, 1-ethynyl-3-methoxy-;1-Etynyl-3-Methoxy-Benzene;MFCD00160810;1-Ethynyl-3-methoxy-Benzene;3-ETHYNYLANISOLE 96;3-ethynyl-anisole;m-methoxyphenylacetylene;3-Ethynylanisole, 96%;(3-methoxy-phenyl) acetylene;SCHEMBL182676;CHEMBL1288325;DTXSID90348802;AKOS008901265;AB04227;CS-W003982;PS-5552;AM804341;SY021654;E0627;FT-0654780;A19154;EN300-213783;J-504626

Chemical Property of 3-Ethynylanisole

Chemical Property:

• Vapor Pressure: 0.377mmHg at 25°C
• Refractive Index: n20/D 1.555(lit.)
• Boiling Point: 204.4 °C at 760 mmHg
• Flash Point: 69.6 °C
• PSA: 9.23000
• Density: 1.01 g/cm³
• LogP: 1.67650
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Water Solubility.: Slightly soluble in water.
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 132.057514874
• Heavy Atom Count: 10
• Complexity: 142

Purity/Quality:

99% ^*data from raw suppliers

3-Ethynylanisole ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 3/9/49-15-36/37/39-43

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC(=C1)C#C
• Uses: 3-Ethynylanisole is a useful research chemical. It is a useful aromatic compound.

Technology Process of 3-Ethynylanisole

There total 20 articles about 3-Ethynylanisole 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: 97.0%

3-(trimethylsilylethynyl)anisole (40230-92-0) → 1-ethynyl-3-methoxybenzene (768-70-7)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran;

DOI:10.1016/00404-0399(50)1172E-

Reference yield: 96.0%

1,1-dibromo-2-(3-methoxyphenyl)ethene (253684-23-0) → 1-ethynyl-3-methoxybenzene (768-70-7)

Guidance literature:

With caesium carbonate; dimethyl sulfoxide; at 115 ℃; for 12h;

DOI:10.1016/j.tetlet.2010.12.071

Reference yield: 95.0%

1-(3-methoxyphenyl)vinyl trifluoromethanesulfonate → 1-ethynyl-3-methoxybenzene (768-70-7)

Guidance literature:

With lithium chloride; In N,N-dimethyl-formamide; at 22 ℃; for 0.333333h; Inert atmosphere;

DOI:10.1039/c6ob00345a

upstream raw materials:

3-(3-methoxyphenyl)propiolic acid

1-(3-Methoxyphenyl)ethanone

3-(trimethylsilylethynyl)anisole

(bromomethylene)triphenylphosphorane

Downstream raw materials:

2-hydroxy-2-(3-methoxy-phenylethynyl)-1,3-dimethyl-cyclohexanecarboxylic acid ethyl ester

1-(3-methoxy-phenylethynyl)-2,2,6-trimethyl-cyclohexanol

3-(5-hydroxy-5-methyl-1,3-hexadiynyl)-methoxybenzene

(3-methoxyphenyl)propynoic acid methyl ester

Refernces

• 1、 Cloutier, Mélissa,Roudias, Majdouline,Paquin, Jean-Fran?ois. "Regioselective Gold-Catalyzed Hydration of CF3- and SF5-alkynes". supporting information. p. 3866 - 3870. Retrieved 2019/05/24.
• 2、 Weber, Sebastian M.,Hilt, Gerhard. "Control of the Regioselectivity in Cobalt- versus Ruthenium-Catalyzed Alder-ene Reaction of Unsymmetrical 1,3-Diynes". supporting information. p. 564 - 567. Retrieved 2017/02/10.