Benzene, 1-methyl-4-(3-phenyl-2-propynyl)-

Base Information

• Chemical Name: Benzene, 1-methyl-4-(3-phenyl-2-propynyl)-
• CAS No.: 61692-85-1
• Molecular Formula: C16H14
• Molecular Weight: 206.287
• DSSTox Substance ID: DTXSID70476677
• Nikkaji Number: J1.554.394I
• Wikidata: Q82308348
• Mol file: 61692-85-1.mol

Synonyms:Benzene, 1-methyl-4-(3-phenyl-2-propynyl)-;61692-85-1;DTXSID70476677

Chemical Property of Benzene, 1-methyl-4-(3-phenyl-2-propynyl)-

Chemical Property:

• PSA: 0.00000
• LogP: 3.58920
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 206.109550447
• Heavy Atom Count: 16
• Complexity: 250

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Benzene, 1-methyl-4-(3-phenyl-2-propynyl)-

There total 16 articles about Benzene, 1-methyl-4-(3-phenyl-2-propynyl)- 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%

4-methylphenylboronic acid (5720-05-8) + 3-phenyl-2-propyn-1-yl methanesulfonate (82490-61-7) → 1-methyl-3-(3-phenyl-2-propyn-1-yl) benzene + 1-methyl-4-(3-phenyl-2-propyn-1-yl) benzene (61692-85-1)

Guidance literature:

With potassium fluoride; at 70 ℃; for 20h; Sealed tube;

Reference yield: 92.0%

diethyl(phenylethynyl)aluminum (5075-59-2) + 4-Methylbenzyl bromide (104-81-4) → 1-methyl-4-(3-phenyl-2-propyn-1-yl) benzene (61692-85-1)

Guidance literature:

With bis(triphenylphosphine)nickel(II) chloride; In diethyl ether; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1039/c1cc14206b

Reference yield: 91.0%

2-Methyl-4-phenyl-3-butyn-2-ol (1719-19-3) + (4-methylphenyl)methyl carbonate (270921-38-5) → 1-methyl-4-(3-phenyl-2-propyn-1-yl) benzene (61692-85-1)

Guidance literature:

With palladium diacetate; potassium carbonate; 1,4-di(diphenylphosphino)-butane; In 1,4-dioxane; at 120 ℃; for 12h;

DOI:10.1002/ejoc.201800861

upstream raw materials:

phenylethynylmagnesium bromide

4-Methylbenzyl bromide

1-(4-methylphenyl)-3-phenylprop-2-yn-1-ol

3-phenylprop-2-ynyl 2,2,2-trichloroacetimidate

Downstream raw materials:

trans-N-phenyl-3-tolyl propeneamide

1-methyl-4-(1-phenoxy-3-phenylprop-2-ynyl)benzene

3-phenyl-1-p-tolylprop-2-ynyl benzoate