4-Methoxy-2-methyl-1-(phenylethynyl)benzene

Base Information

• Chemical Name: 4-Methoxy-2-methyl-1-(phenylethynyl)benzene
• CAS No.: 809231-58-1
• Molecular Formula: C₁₆H₁₄O
• Molecular Weight: 222.287
• DSSTox Substance ID: DTXSID30460517
• Nikkaji Number: J2.299.897H
• Wikidata: Q82284581
• Mol file: 809231-58-1.mol

Synonyms:809231-58-1;4-Methoxy-2-methyl-1-(phenylethynyl)benzene;DTXSID30460517;AG-H-25418

Chemical Property of 4-Methoxy-2-methyl-1-(phenylethynyl)benzene

Chemical Property:

• PSA: 9.23000
• LogP: 3.40340
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 222.104465066
• Heavy Atom Count: 17
• Complexity: 289

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)OC)C#CC2=CC=CC=C2

Technology Process of 4-Methoxy-2-methyl-1-(phenylethynyl)benzene

There total 3 articles about 4-Methoxy-2-methyl-1-(phenylethynyl)benzene 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: 87.0%

4-bromo-3-methylanisole (27060-75-9) + phenylacetylene (536-74-3) → 3-methyl-4-(phenylethynyl)anisole (809231-58-1)

Guidance literature:

With caesium carbonate; bis(η3-allyl-μ-chloropalladium(II)); In tetrahydrofuran; toluene; at 20 ℃; for 16h;

DOI:10.1039/b516398f

Reference yield: 71.0%

dibromo-2-(2'-methyl-4'-methoxyphenyl)ethene (1253116-92-5) + phenylboronic acid (98-80-6) → 3-methyl-4-(phenylethynyl)anisole (809231-58-1)

Guidance literature:

With 3,3'-(3,4-bis(dichloromethylene)cyclobut-1-ene-1,2-diyl)bis(1-methyl-1H-imidazolium) bis(tetrafluoroborate); potassium tert-butylate; palladium diacetate; In toluene; at 90 ℃; for 5h; Inert atmosphere;

DOI:10.1055/s-0029-1218848

Reference yield:

iodobenzene (591-50-4) + 1-ethynyl-4-methoxy-2-methylbenzene (74331-69-4) → 3-methyl-4-(phenylethynyl)anisole (809231-58-1)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 120 ℃; Flow reactor;

DOI:10.1021/ol303046e

upstream raw materials:

4-bromo-3-methylanisole

phenylacetylene

dibromo-2-(2'-methyl-4'-methoxyphenyl)ethene

phenylboronic acid