4,4,5,5,6,6,7,7,7-nonafluoroheptanoic Acid

Base Information

• Chemical Name: 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic Acid
• CAS No.: 80705-13-1
• Molecular Formula: C7H5F9O2
• Molecular Weight: 292.101
• Hs Code.: 2915900090
• European Community (EC) Number: 640-483-0
• DSSTox Substance ID: DTXSID80445177
• Nikkaji Number: J721.343C
• Wikidata: Q81985968
• Mol file: 80705-13-1.mol

Synonyms:80705-13-1;4,4,5,5,6,6,7,7,7-nonafluoroheptanoic Acid;3-(Perfluorobutyl)propanoic acid;2H,2H,3H,3H-Perfluoroheptanoic acid;SCHEMBL935232;C7H5F9O2;DTXSID80445177;2H,2H,3H,3H-Perfluoroheptanoicacid;AKOS025310475;4,4,5,5,6,6,7,7,7-Nonafluoroheptanoic acid 97%

Chemical Property of 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic Acid

Chemical Property:

• Melting Point: 43-44 °C
• Boiling Point: 183.6±35.0 °C(Predicted)
• PKA: 4.15±0.10(Predicted)
• PSA: 37.30000
• Density: 1.554±0.06 g/cm3(Predicted)
• LogP: 3.31940
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 292.01458286
• Heavy Atom Count: 18
• Complexity: 319

Purity/Quality:

99% ^*data from raw suppliers

4,4,5,5,6,6,7,7,7-Nonafluoroheptanoic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(=O)O

Technology Process of 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic Acid

There total 4 articles about 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic Acid 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: 99.0%

3,3,4,4,5,5,6,6,6-Nonafluoro-1-hexene (19430-93-4) + carbon monoxide (201230-82-2) → 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid (80705-13-1)

Guidance literature:

With sulfuric acid; α,α′-bis(2-pyridyl(tert-butyl)phosphino)-o-xylene; water; palladium(II) acetylacetonate; acetic acid; at 20 - 100 ℃; for 20h; under 30003 Torr; Inert atmosphere; Autoclave;

DOI:10.1002/anie.201908451

Reference yield: 68.0%

Ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (136905-37-8) → 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid (80705-13-1)

Guidance literature:

With hydrogenchloride; In acetic acid; for 8h; Heating;

DOI:10.1021/jo951782v

Reference yield: 54.0%

3,3,4,4,5,5,6,6,6-nonafluorohexyliodide (2043-55-2,71215-70-8) + carbon dioxide (124-38-9,18923-20-1) → 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid (80705-13-1)

Guidance literature:

With magnesium; In diethyl ether;

DOI:10.1080/15421400590955127

upstream raw materials:

3,3,4,4,5,5,6,6,6-nonafluorohexyliodide

carbon dioxide

Ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

4,4,5,5,6,6,7,7,7-nonafluoroheptanecarbonitrile

Refernces

• 1、 Thebault, Pascal,Taffin de Givenchy, Elisabeth,Starita-Geribaldi, Mireille,Guittard, Frederic,Geribaldi, Serge. "Synthesis and surface properties of new semi-fluorinated sulfobetaines potentially usable for 2D-electrophoresis". . p. 211 - 218. Retrieved 2008/03/13.
• 2、 -. "3-methyl-chroman and -thiochroman derivatives". . . Retrieved 2008/06/13.