Ethyl pentafluorobenzoate

Base Information

• Chemical Name: Ethyl pentafluorobenzoate
• CAS No.: 4522-93-4
• Molecular Formula: C9H5F5O2
• Molecular Weight: 240.13
• Hs Code.: 29163100
• European Community (EC) Number: 224-854-0
• DSSTox Substance ID: DTXSID20196439
• Nikkaji Number: J205.892H
• Wikidata: Q83069482
• Mol file: 4522-93-4.mol

Synonyms:Ethyl pentafluorobenzoate;4522-93-4;Ethyl 2,3,4,5,6-pentafluorobenzoate;Ethyl perfluorobenzoate;Pentafluorobenzoic Acid Ethyl Ester;C9H5F5O2;2,3,4,5,6-pentafluoro-benzoic acid ethyl ester;EINECS 224-854-0;Benzoic acid, pentafluoro-, ethyl ester;SCHEMBL196046;DTXSID20196439;Perfluorobenzoic Acid Ethyl Ester;C9-H5-F5-O2;Pentafluorobenzoic acid, ethyl ester;BBL101250;MFCD00039211;STL555046;AKOS002723487;Ethyl 2,3,4,5,6-pentafluorobenzoate #;PS-10064;CS-0312601;FT-0635342;P1419;D92126;Benzoic acid, 2,3,4,5,6-pentafluoro-, ethyl ester

Chemical Property of Ethyl pentafluorobenzoate

Chemical Property:

• Appearance/Colour: colourless liquid
• Refractive Index: n20/D 1.428(lit.)
• Boiling Point: 240.9 °C at 760 mmHg
• Flash Point: 99.2 °C
• PSA: 26.30000
• Density: 1.456 g/cm³
• LogP: 2.55880
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 240.02097021
• Heavy Atom Count: 16
• Complexity: 246

Purity/Quality:

98%,99%, ^*data from raw suppliers

Ethyl Pentafluorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, F
• Hazard Codes: Xi,F
• Statements: 36/37/38
• Safety Statements: 26-36-37-23

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of Ethyl pentafluorobenzoate

There total 5 articles about Ethyl pentafluorobenzoate 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: 100.0%

ethanol (64-17-5) + Pentafluorobenzoic acid (602-94-8) → ethyl pentafluorobenzoate (4522-93-4)

Guidance literature:

With hydrogenchloride;

DOI:10.1016/j.bmcl.2006.12.005

Reference yield: 59.0%

ethanol (64-17-5) + Pentafluorobenzonitrile (773-82-0) → ethyl pentafluorobenzoate (4522-93-4)

Guidance literature:

With sulfuric acid; In water; for 40h; Heating;

DOI:10.1016/S0022-1139(00)81642-5

Reference yield: 44.0%

bromopentafluorobenzene (344-04-7) + chloroformic acid ethyl ester (541-41-3) → ethyl pentafluorobenzoate (4522-93-4) + bis(pentafluorophenyl)-methanone (853-39-4)

Guidance literature:

bromopentafluorobenzene; With magnesium; In diethyl ether; Inert atmosphere; Schlenk technique;

chloroformic acid ethyl ester; In diethyl ether; at -78 - 20 ℃; for 6h; Inert atmosphere; Schlenk technique;

DOI:10.1016/j.jfluchem.2016.05.005

upstream raw materials:

ethanol

Pentafluorobenzonitrile

Pentafluorobenzoic acid

pentafluorobenzoylchloride

Downstream raw materials:

methyl pentafluorobenzoate

2,3,5,6-Tetrafluoro-4-methylamino-benzoic acid ethyl ester

ethyl 2,3,4,5-tetrafluorobenzenecarboxylate

4-Carboxymethyl-2,3,5,6-tetrafluoro-benzoic acid ethyl ester

Refernces

• 1、 Tran, Tuan P.,Ellsworth, Edmund L.,Sanchez, Joseph P.,Watson, Brian M.,Stier, Michael A.,Showalter, H.D. Hollis,Domagala, John M.,Shapiro, Martin A.,Joannides, E. Themis,Gracheck, Stephen J.,Nguyen, Dai Q.,Bird, Paul,Yip, Judy,Sharadendu, Anurag,Ha, Chan,Ramezani, Saeed,Wu, Xiujuan,Singh, Rajeshwar. "Structure-activity relationships of 3-aminoquinazolinediones, a new class of bacterial type-2 topoisomerase (DNA gyrase and topo IV) inhibitors". . p. 1312 - 1320. Retrieved 2007/10/03.
• 2、 Fujii, Shozo,Maki, Yasuo,Kimoto, Hiroshi. "NUCLEOPHILIC SUBSTITUTION OF PENTAFLUOROBENZENES WITH IMIDAZOLE". . p. 131 - 144. Retrieved 2007/10/02.