Diethyl pentafluorophenyl-malonate

Base Information

• Chemical Name: Diethyl pentafluorophenyl-malonate
• CAS No.: 1582-05-4
• Molecular Formula: C13H11 F5 O4
• Molecular Weight: 326.22
• Hs Code.: 2917399090
• DSSTox Substance ID: DTXSID80456364
• Nikkaji Number: J3.390.610B
• Wikidata: Q82278785
• Mol file: 1582-05-4.mol

Synonyms:1582-05-4;Diethyl pentafluorophenyl-malonate;2-Pentafluorophenyl-malonic acid diethyl ester;Diethyl 2-(2,3,4,5,6-pentafluorophenyl)propanedioate;Diethyl 2-(perfluorophenyl)malonate;EC-000.1817;diethyl 2-(2,3,4,5,6-pentafluorophenyl)malonate;SCHEMBL7490532;DTXSID80456364

Chemical Property of Diethyl pentafluorophenyl-malonate

Chemical Property:

• Vapor Pressure: 0.003mmHg at 25°C
• Refractive Index: 1.448
• Boiling Point: 282.132°C at 760 mmHg
• PKA: 7.95±0.46(Predicted)
• Flash Point: 120.598°C
• PSA: 52.60000
• Density: 1.397g/cm³
• LogP: 2.59190
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 326.05774964
• Heavy Atom Count: 22
• Complexity: 374

Purity/Quality:

99%min ^*data from raw suppliers

2-PENTAFLUOROPHENYL-MALONIC ACID DIETHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(C1=C(C(=C(C(=C1F)F)F)F)F)C(=O)OCC

Technology Process of Diethyl pentafluorophenyl-malonate

There total 3 articles about Diethyl pentafluorophenyl-malonate 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: 92.0%

Hexafluorobenzene (392-56-3) + diethyl malonate (105-53-3) → diethyl 2-(perfluorophenyl)malonate (1582-05-4)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 60 ℃; for 24h;

Reference yield:

diethyl malonate (105-53-3) → diethyl 2-(perfluorophenyl)malonate (1582-05-4)

Guidance literature:

With potassium carbonate; In Hexafluorobenzene; diethyl ether; N,N-dimethyl-formamide;

Reference yield:

→ diethyl 2-(perfluorophenyl)malonate (1582-05-4)

Guidance literature:

Hexafluorbenzol, entspr. Malonsaeurederivatnatriumsalz;

upstream raw materials:

diethyl malonate

Hexafluorobenzene

Downstream raw materials:

2,3,4,5,6-pentafluorophenylacetic acid

Refernces

• 1、 -. "FACILE AND SELECTIVE PERFLUORO-AND POLYFLUOROARYLATION OF MELDRUMS ACID". Sheet 3. . Retrieved 2016/04/10.
• 2、 -. "Pentafluorophenylazolopyrimidines". . . Retrieved 2008/06/13.