N-Ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycine

Base Information

• Chemical Name: N-Ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycine
• CAS No.: 2991-50-6
• Deprecated CAS: 1336-61-4
• Molecular Formula: C12H8 F17 N O4 S
• Molecular Weight: 585.239
• European Community (EC) Number: 221-061-1
• UNII: IT4R503EPH
• DSSTox Substance ID: DTXSID5062760
• Nikkaji Number: J205.284I
• Wikidata: Q27156890
• Metabolomics Workbench ID: 87173
• Mol file: 2991-50-6.mol

Synonyms:((3-((1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino)propyl)(dimethyl)azaniumyl)acetate;2-(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl)acetate;2-(ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino)acetic acid;N-EtFOSAA;N-ethyl perfluorooctane sulfonamido acetate;N-ethyl perfluorooctane sulfonamido acetic acid;N-ethylperfluorooctane sulfonamidoacetic acid;perfluorooctanesulfonamido betaine

Chemical Property of N-Ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycine

Chemical Property:

• Vapor Pressure: 1.27E-05mmHg at 25°C
• Boiling Point: 343.4°C at 760 mmHg
• PKA: 2.93±0.10(Predicted)
• Flash Point: 161.5°C
• PSA: 83.06000
• Density: 1.708g/cm³
• LogP: 5.77040
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 11
• Exact Mass: 584.9902577
• Heavy Atom Count: 35
• Complexity: 905

Purity/Quality:

99% ^*data from raw suppliers

N-Ethyl-N-(perfluoro-1-octanesulfonyl)Glycine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: PFAS
• Canonical SMILES: CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Uses: N-Ethyl-N-(perfluoro-1-octanesulfonyl) Glycine can be used in biological study for transformation and bioaccumulation of N-Et perfluorooctane sulfonamide ethanol (N-EtFOSE) in soil-earthworm system.

Technology Process of N-Ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycine

There total 5 articles about N-Ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycine 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: 40.0%

methyl 2-(N-ethyl-perfluorooctanesulfonamido) acetate (87988-69-0) → 2-(N-ethyl-perfluorooctane sulfonamido) acetic acid (2991-50-6)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; at 65 ℃; for 2h;

DOI:10.1016/j.jfluchem.2007.01.013

Reference yield:

perfluorooctyl sulfofluorure (307-35-7) → 2-(N-ethyl-perfluorooctane sulfonamido) acetic acid (2991-50-6)

Guidance literature:

Multi-step reaction with 3 steps

1.1: triethylamine / diethyl ether / 17 h / 0 - 20 °C

1.2: 56 percent / aq. NaHCO₃ / diethyl ether / 3 h / Heating

2.1: 90 percent / potassium carbonate; sodium iodide / acetone / 3 h / Heating

3.1: 40 percent / aq. NaOH / dioxane / 2 h / 65 °C

With sodium hydroxide; potassium carbonate; triethylamine; sodium iodide; In 1,4-dioxane; diethyl ether; acetone;

DOI:10.1016/j.jfluchem.2007.01.013

Reference yield:

N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide (4151-50-2) → 2-(N-ethyl-perfluorooctane sulfonamido) acetic acid (2991-50-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / potassium carbonate; sodium iodide / acetone / 3 h / Heating

2: 40 percent / aq. NaOH / dioxane / 2 h / 65 °C

With sodium hydroxide; potassium carbonate; sodium iodide; In 1,4-dioxane; acetone;

DOI:10.1016/j.jfluchem.2007.01.013

upstream raw materials:

perfluorooctyl sulfofluorure

ethylamine

methyl 2-(N-ethyl-perfluorooctanesulfonamido) acetate

N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

Refernces

• 1、 -. "Oligomeric compounds that contain perfluoroalkyl, process for their production, and their use in NMR diagnosis". . . Retrieved 2008/06/13.