3-Ethynyl-4-methoxybenzonitrile

Base Information

• Chemical Name: 3-Ethynyl-4-methoxybenzonitrile
• CAS No.: 204919-70-0
• Molecular Formula: C10H7 N O
• Molecular Weight: 157.172
• DSSTox Substance ID: DTXSID00586556
• Wikidata: Q82478701
• Mol file: 204919-70-0.mol

Synonyms:3-ETHYNYL-4-METHOXYBENZONITRILE;204919-70-0;3-Ethynyl-4-methoxy-benzonitrile;Benzonitrile, 3-ethynyl-4-methoxy-;SCHEMBL1798728;DTXSID00586556;YSQRMFKWXZQYBT-UHFFFAOYSA-N;MFCD13192032;Benzonitrile,3-ethynyl-4-methoxy-(9ci);DB-285716;A1-00566;J-512443

Chemical Property of 3-Ethynyl-4-methoxybenzonitrile

Chemical Property:

• PSA: 33.02000
• LogP: 1.54818
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 157.052763847
• Heavy Atom Count: 12
• Complexity: 241

Purity/Quality:

99% ^*data from raw suppliers

3-Ethynyl-4-methoxybenzonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C#N)C#C

Technology Process of 3-Ethynyl-4-methoxybenzonitrile

There total 7 articles about 3-Ethynyl-4-methoxybenzonitrile 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: 84.0%

4-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile (914106-33-5) → 3-ethynyl-4-methoxybenzonitrile (204919-70-0)

Guidance literature:

With sodium hydride; In toluene; Heating;

DOI:10.1021/jm0612867

Reference yield: 72.0%

→ 3-ethynyl-4-methoxybenzonitrile (204919-70-0)

Guidance literature:

Reference yield: 62.0%

4-methoxy-4-[2-(trimethylsilyl)ethynyl]benzonitrile (914106-30-2) → 3-ethynyl-4-methoxybenzonitrile (204919-70-0)

Guidance literature:

With caesium carbonate; In acetonitrile; at 0 ℃; for 120h;

DOI:10.1021/jm0612867

upstream raw materials:

4-methoxy-4-[2-(trimethylsilyl)ethynyl]benzonitrile

4-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile

4-chloro-3-iodobenzaldoxime

4-chloro-3-iodobenzonitrile

Downstream raw materials:

3-(4-cyano-2-nitrophenyl)-5-(5-cyano-2-methoxyphenyl)isoxazole

3-(4-cyano-2-methoxyphenyl)-5-(5-cyano-2-methoxyphenyl)isoxazole

3,5-bis(5-cyano-2-methoxyphenyl)isoxazole

5-(4-cyano-2-methoxyphenyl)-3-(4-cyanophenyl)isoxazole

Refernces

• 1、 Patrick, Donald A.,Bakunov, Stanislav A.,Bakunova, Svetlana M.,Kumar, E.V.K. Suresh,Lombardy, Richard J.,Jones, Susan Kilgore,Bridges, Arlene S.,Zhirnov, Oksana,Hall, James Edwin,Wenzler, Tanja,Brun, Reto,Tidwell, Richard R.. "Synthesis and in vitro antiprotozoal activities of dicationic 3,5-diphenylisoxazoles". . p. 2468 - 2485. Retrieved 2008/02/03.