3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanoic acid

Base Information

• Chemical Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanoic acid
• CAS No.: 53826-12-3
• Molecular Formula: C8H3F13O2
• Molecular Weight: 378.09
• Hs Code.: 2915907098
• DSSTox Substance ID: DTXSID50472556
• Nikkaji Number: J619.056A
• Wikidata: Q63409516
• Mol file: 53826-12-3.mol

Synonyms:2-(perfluorohexyl)ethanoic acid;2-perfluorohexyl ethanoic acid;2-perfluorohexylethanoic acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid;ammonium perfluoroheptanoate;ammonium tridecafluoroheptanoate;heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-;heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-, methyl ester;methyl perfluoroheptanoate;methyl tridecafluoroheptanoate;perfluoroheptanoate;sodium perfluoroheptanoate;sodium tridecafluoroheptanoate;tridecafluoroheptanoate

Chemical Property of 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanoic acid

Chemical Property:

• Melting Point: 55 °C(Solv: carbon tetrachloride (56-23-5))
• Boiling Point: 193.4±35.0 °C(Predicted)
• PKA: 3.38±0.10(Predicted)
• PSA: 37.30000
• Density: 1.670±0.06 g/cm3(Predicted)
• LogP: 4.19990
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: Acetone (Slightly), DMSO (Slightly)
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 6
• Exact Mass: 377.9925454
• Heavy Atom Count: 23
• Complexity: 463

Purity/Quality:

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

(Perfluorohexyl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Uses: (Perfluorohexyl)acetic Acid is a pollutant, present in solid waste from consumer products such as pizza boxes and teflon.

Technology Process of 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanoic acid

There total 12 articles about 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanoic 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: 98.0%

1H,1H,2H,2H-tridecafluoro-n-octanol (647-42-7) → 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid (53826-12-3)

Guidance literature:

With chromium(VI) oxide; sulfuric acid; In diethyl ether; acetone; for 0.0833333h;

DOI:10.1016/0022-1139(94)03084-D

Reference yield: 78.0%

2-Bromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octanoic acid (197858-05-2) → 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid (53826-12-3)

Guidance literature:

2-Bromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octanoic acid; With allylzinc bromide; In tetrahydrofuran; at 20 ℃; for 26h;

With zinc; In tetrahydrofuran; for 2h; Heating;

DOI:10.1016/S0022-1139(01)00557-7

Reference yield: 74.0%

2-Hydroxy-3-perfluorohexylpropanoic acid (197858-02-9) → 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid (53826-12-3)

Guidance literature:

With water; nitric acid; at 100 ℃; for 2h;

DOI:10.1016/S0022-1139(98)00283-8

upstream raw materials:

1H,1H,2H,2H-tridecafluoro-n-octanol

2H,2H-tridecafluoro-octanal

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-iodononan-1-ol

2-Iodo-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl acetate

Downstream raw materials:

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-octanoylamino)-benzoic acid

3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-oct-2-enoic acid p-tolylamide

(Z)-3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluoro-oct-2-enoic acid (4-chloro-phenyl)-amide

3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-oct-2-enoic acid m-tolylamide

Refernces

• 1、 Akpinar, Erol,Yurdakul, Sinan,Neto, Ant?nio Martins Figueiredo. "Comparison between lyotropic cholesteric phase behavior with partly fluorinated surfactants and their exact hydrogenated counterparts". . p. 239 - 248. Retrieved 2018/03/21.
• 2、 Dupuy, Nicolas,Pasc, Andreea,Mayot, Estelle,Cosgun, Sedat,Gérardin-Charbonnier, Christine. "Synthesis and self-assembling behavior of F-amphiphilic functionalized amines". scheme or table. p. 115 - 121. Retrieved 2012/02/16.