4-[2-[5,6-Dihydro-5,5-dimethyl-8-[[(trifluoromethyl)sulfonyl]oxy]-2-naphthalenyl]ethynyl]benzoic acid ethyl ester

Base Information

• Chemical Name: 4-[2-[5,6-Dihydro-5,5-dimethyl-8-[[(trifluoromethyl)sulfonyl]oxy]-2-naphthalenyl]ethynyl]benzoic acid ethyl ester
• CAS No.: 171568-44-8
• Molecular Formula: C24H21F3O5S
• Molecular Weight: 478.489
• DSSTox Substance ID: DTXSID80475893
• Nikkaji Number: J1.056.047K
• Wikidata: Q82306715
• Mol file: 171568-44-8.mol

Synonyms:171568-44-8;4-[2-[5,6-DIHYDRO-5,5-DIMETHYL-8-[[(TRIFLUOROMETHYL)SULFONYL]OXY]-2-NAPHTHALENYL]ETHYNYL]BENZOIC ACID ETHYL ESTER;ethyl 4-[2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethynyl]benzoate;4-[2-[5,6-Dihydro-5,5-dimethyl-8-[[(trifluoromethyl)sulfonyl]oxy]-2-naphthalenyl]ethynyl]benzoic Aci;SCHEMBL6239862;DTXSID80475893;AKOS030255288;FT-0666965;ethyl 4-[(5-trifluoromethylsulfonyloxy-7,8-dihydro-8,8-dimethylnaphth-3-yl)ethynyl]benzoate;Ethyl 4-[(5-trifluoromethylsulfonyloxy-7,8-dihydro-8,8-dimethylnapth-3-yl)ethynyl]benzoate;Ethyl 4-({5,5-dimethyl-8-[(trifluoromethanesulfonyl)oxy]-5,6-dihydronaphthalen-2-yl}ethynyl)benzoate;ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(trifluoromethylsulfonyl) oxy-2-naphthalenyl)ethynyl]benzoate;ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(trifluoromethylsulfonyl)oxy-2-naphthalenyl)ethynyl]benzoate

Chemical Property of 4-[2-[5,6-Dihydro-5,5-dimethyl-8-[[(trifluoromethyl)sulfonyl]oxy]-2-naphthalenyl]ethynyl]benzoic acid ethyl ester

Chemical Property:

• Boiling Point: 557.9±50.0 °C(Predicted)
• Density: 1.38±0.1 g/cm3(Predicted)
• Solubility.: Chloroform, Dichloromethane, Ethyl Acetate
• XLogP3: 6.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 478.10617943
• Heavy Atom Count: 33
• Complexity: 925

Purity/Quality:

98%min ^*data from raw suppliers

4-[2-[5,6-Dihydro-5,5-dimethyl-8-[[(trifluoromethyl)sulfonyl]oxy]-2-naphthalenyl]ethynyl]benzoicAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)C(CC=C3OS(=O)(=O)C(F)(F)F)(C)C

Technology Process of 4-[2-[5,6-Dihydro-5,5-dimethyl-8-[[(trifluoromethyl)sulfonyl]oxy]-2-naphthalenyl]ethynyl]benzoic acid ethyl ester

There total 7 articles about 4-[2-[5,6-Dihydro-5,5-dimethyl-8-[[(trifluoromethyl)sulfonyl]oxy]-2-naphthalenyl]ethynyl]benzoic acid ethyl ester 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: 77.0%

N-(5-chloropyridin-2-yl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulphonyl]methanesulphonamide (145100-51-2) + ethyl 4-[(5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl]benzoate (166978-49-0) → ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(trifluoromethylsulfonyl)oxy-2-naphthalenyl)ethynyl]benzoate (171568-44-8)

Guidance literature:

With sodium hexamethyldisilazane; In tetrahydrofuran; at -78 - 25 ℃;

DOI:10.1016/S0960-894X(99)00047-5

Reference yield:

5-chloro(2-bis-triflouromethylsulfonyl)imide + sodium bis(trimethylsily)amide + aqueous NH4 Cl + ethyl 4-[(5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl]benzoate (166978-49-0) → ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(trifluoromethylsulfonyl)oxy-2-naphthalenyl)ethynyl]benzoate (171568-44-8)

Guidance literature:

In tetrahydrofuran;

Reference yield:

3,4-dihydro-4,4-dimethyl-1(2H)-naphthalenone (2979-69-3) → ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(trifluoromethylsulfonyl)oxy-2-naphthalenyl)ethynyl]benzoate (171568-44-8)

Guidance literature:

Multi-step reaction with 5 steps

1: 80 percent / AlCl₃, Br₂ / CH₂Cl₂ / 70 °C

2: Pd(PPh₃)2Cl₂, CuI, Et₃N / 60 °C

3: K₂CO₃ / methanol

4: 64 percent / Pd(PPh₃)2, CuI, Et₃N / 25 °C

5: 77 percent / NaN(SiMe₃)2 / tetrahydrofuran / -78 - 25 °C

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; aluminium trichloride; bis(triphenylphosphine)palladium⁽⁰⁾; bromine; sodium hexamethyldisilazane; potassium carbonate; triethylamine; In tetrahydrofuran; methanol; dichloromethane;

DOI:10.1016/S0960-894X(99)00047-5

upstream raw materials:

ethyl 4-[(5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl]benzoate

N-(5-chloropyridin-2-yl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulphonyl]methanesulphonamide

3,4-dihydro-4,4-dimethyl-1(2H)-naphthalenone

7-ethynyl-3,4-dihydro-4,4-dimethylnaphthalen-1-(2H)-one

Downstream raw materials:

ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl]benzoate

ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-phenyl-2-naphthalenyl)ethynyl]benzoate

ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(4-methoxyphenyl)-2-naphthalenyl)ethynyl]benzoate

ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(2-methylphenyl)-2-naphthalenyl)ethynyl]benzoate

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