2,3,4,5,6-Pentafluorophenyl 4-methoxybenzenesulfonate

Base Information

• Chemical Name: 2,3,4,5,6-Pentafluorophenyl 4-methoxybenzenesulfonate
• CAS No.: 663175-94-8
• Molecular Formula: C13H7F5O4S
• Molecular Weight: 354.254
• Hs Code.: 2909309090
• DSSTox Substance ID: DTXSID10382440
• Nikkaji Number: J2.002.964A
• Wikidata: Q82173802
• Mol file: 663175-94-8.mol

Synonyms:663175-94-8;2,3,4,5,6-Pentafluorophenyl 4-methoxybenzenesulfonate;(2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate;Perfluorophenyl 4-Methoxybenzenesulfonate;2,3,5,6-Tetrafluoro-4-(fluoromethoxy)phenyl benzenesulfonate;DTXSID10382440;MFCD05975127;AKOS005069322;CS-0368281;Pentafluorophenyl 4-methoxybenzene-1-sulfonate;10X-0327;4-Methoxybenzenesulfonic acid pentafluorophenyl ester;J-523906;2,3,4,5,6-pentafluorophenyl 4-methoxybenzene-1-sulfonate

Chemical Property of 2,3,4,5,6-Pentafluorophenyl 4-methoxybenzenesulfonate

Chemical Property:

• Melting Point: 58-60°C
• Boiling Point: 396.4±42.0 °C(Predicted)
• PSA: 60.98000
• Density: 1.552±0.06 g/cm3(Predicted)
• LogP: 4.23920
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 353.99852068
• Heavy Atom Count: 23
• Complexity: 475

Purity/Quality:

98%min ^*data from raw suppliers

2,3,4,5,6-Pentafluorophenyl 4-methoxybenzenesulfonate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=C(C(=C2F)F)F)F)F

Technology Process of 2,3,4,5,6-Pentafluorophenyl 4-methoxybenzenesulfonate

There total 4 articles about 2,3,4,5,6-Pentafluorophenyl 4-methoxybenzenesulfonate 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: 90.0%

2,3,4,5,6-pentafluorophenol (771-61-9) + 4-methoxybenzenediazonium tetrafluoroborate (459-64-3) → pentafluorophenyl 4-methoxyphenylsulfonate ester (663175-94-8)

Guidance literature:

With copper(l) iodide; 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate; In acetonitrile; at 85 ℃; for 12h;

DOI:10.1021/acs.orglett.1c01056

Reference yield: 77.0%

2,3,4,5,6-pentafluorophenol (771-61-9) + 4-methoxyphenylboronic acid (5720-07-0) → pentafluorophenyl 4-methoxyphenylsulfonate ester (663175-94-8)

Guidance literature:

4-methoxyphenylboronic acid; With 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate; tetrabutylammomium bromide; palladium diacetate; In methanol; at 80 ℃; for 0.5h; Sealed tube;

2,3,4,5,6-pentafluorophenol; With sodium persulfate; triethylamine; sodium bromide; copper(ll) bromide; In methanol; at 20 ℃; for 18h; Molecular sieve; Sealed tube;

DOI:10.1021/acs.orglett.8b02445

Reference yield: 74.0%

2,3,4,5,6-pentafluorophenol (771-61-9) + 4-methoxybenzenesulfonic acid pyridinium salt → pentafluorophenyl 4-methoxyphenylsulfonate ester (663175-94-8)

Guidance literature:

4-methoxybenzenesulfonic acid pyridinium salt; With trifluoromethanesulfonic acid anhydride; Triphenylphosphine oxide; In dichloromethane;

2,3,4,5,6-pentafluorophenol; With triethylamine; In dichloromethane; at 0 - 20 ℃;

DOI:10.1021/ja0397658

upstream raw materials:

2,3,4,5,6-pentafluorophenol

4-methoxyphenylboronic acid

4-methoxybenzenediazonium tetrafluoroborate

Downstream raw materials:

N-(4-methoxyphenylsulfonyl)-N-(tert-butyl)amine

1-(4-methoxybenzenesulfonyl)-piperidine