Pentafluoropropionitrile

Base Information

• Chemical Name: Pentafluoropropionitrile
• CAS No.: 422-04-8
• Molecular Formula: C3F5 N
• Molecular Weight: 145.032
• Hs Code.: 2926909090
• European Community (EC) Number: 207-011-1
• DSSTox Substance ID: DTXSID9059965
• Nikkaji Number: J196.088A
• Wikidata: Q81989017
• Mol file: 422-04-8.mol

Synonyms:Pentafluoropropionitrile;422-04-8;2,2,3,3,3-pentafluoropropanenitrile;Pentafluoropropiononitrile;Propanenitrile, pentafluoro-;EINECS 207-011-1;MFCD00039479;Propanenitrile, 2,2,3,3,3-pentafluoro-;CF3CF2CN;pentafluoropropanenitrile;Pentafluoropropanitrile;C3F5N;SCHEMBL250742;DTXSID9059965;C3-F5-N;AKOS006229849;FT-0632113

Chemical Property of Pentafluoropropionitrile

Chemical Property:

• Vapor Pressure: 2540mmHg at 25°C
• Boiling Point: -35°C
• PSA: 23.79000
• Density: 1.468g/cm³
• LogP: 1.70758
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 144.99508981
• Heavy Atom Count: 9
• Complexity: 147

Purity/Quality:

98%min ^*data from raw suppliers

Pentafluoropropionitrile 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 23/24
• Safety Statements: 9-23-36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(#N)C(C(F)(F)F)(F)F

Technology Process of Pentafluoropropionitrile

There total 11 articles about Pentafluoropropionitrile 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: 99.6%

2,2,3,3,3-pentafluoropropionamide (354-76-7) → pentafluoropropionitrile (422-04-8)

Guidance literature:

With aluminum oxide; at 400 ℃; for 10h; under 750.075 Torr; Gas phase;

Reference yield: 82.7%

perfluoropropanoyl fluoride (422-61-7) → pentafluoropropionitrile (422-04-8)

Guidance literature:

perfluoropropanoyl fluoride; With sodium amide; at -40 - 15 ℃; for 20h; High pressure;

With trichlorophosphate; at 180 ℃; for 6h;

Reference yield: 45.0%

5-(pentafluoroethyl)-1,3,2,4-dioxathiazole 2-oxide (87050-99-5) → trifluoroacetyl fluoride (354-34-7) + pentafluoropropionitrile (422-04-8) + pentafluoroethyl isocyanate (356-74-1)

Guidance literature:

at 400 ℃;

DOI:10.1021/jo00169a059

upstream raw materials:

2,2,3,3,3-pentafluoropropionamide

2,2,3,3,3-pentafluoropropionyl chloride

sodium (difluoroamino)difluoromethyltetrazolate

sodium 5-(pentafluoroethyl)tetrazolate

Downstream raw materials:

Pentafluor-thiopropionsaeure-imino-S-methylester

xenon difluoride

C₂F₅CNXeF⁽¹⁺⁾

(Z)-3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one

Refernces

• 1、 -. "Preparation method of perfluoronitrile". Paragraph 0067; 0068. . Retrieved 2018/09/08.
• 2、 Gellerman, Gary,Pariente, Natali,Zahi, Paz,Shnaiderman, Anat,Yarden, Oded. "Synthesis and antifungal activity of β mrifluoroalkyl aminovinyl ketone derivatives". experimental part. p. 8303 - 8307. Retrieved 2010/07/15.