4,4,4-Trifluoro-2-methyl-3-oxobutanenitrile

Base Information

• Chemical Name: 4,4,4-Trifluoro-2-methyl-3-oxobutanenitrile
• CAS No.: 110234-70-3
• Molecular Formula: C₅H₄F₃NO
• Molecular Weight: 151.088
• DSSTox Substance ID: DTXSID90458632
• Mol file: 110234-70-3.mol

Synonyms:4,4,4-TRIFLUORO-2-METHYL-3-OXOBUTANENITRILE;110234-70-3;Butanenitrile, 4,4,4-trifluoro-2-methyl-3-oxo-;SCHEMBL658735;DTXSID90458632;AKOS009354339;EN300-134451

Chemical Property of 4,4,4-Trifluoro-2-methyl-3-oxobutanenitrile

Chemical Property:

• PSA: 40.86000
• LogP: 1.27748
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 151.02449824
• Heavy Atom Count: 10
• Complexity: 187

Purity/Quality:

99%+ ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4,4,4-Trifluoro-2-methyl-3-oxobutanenitrile

There total 3 articles about 4,4,4-Trifluoro-2-methyl-3-oxobutanenitrile 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: 64.0%

ethyl trifluoroacetate, (383-63-1) + propiononitrile (107-12-0) → 4,4,4-trifluoro-2-methyl-3-oxobutanenitrile (110234-70-3)

Guidance literature:

With n-butyllithium; diisopropylamine; In tetrahydrofuran; at -75 - 20 ℃; for 4h;

Reference yield: 64.0%

ethyl trifluoroacetate, (383-63-1) + diisopropylamine (108-18-9) → 4,4,4-trifluoro-2-methyl-3-oxobutanenitrile (110234-70-3)

Guidance literature:

diisopropylamine; With n-butyllithium; In tetrahydrofuran; at -20 - 0 ℃;

ethyl trifluoroacetate,; In tetrahydrofuran; at -75 - 20 ℃; for 2h;

Reference yield: 64.0%

ethyl trifluoroacetate, (383-63-1) → 4,4,4-trifluoro-2-methyl-3-oxobutanenitrile (110234-70-3)

Guidance literature:

With n-butyllithium; diisopropylamine; In tetrahydrofuran; at -75 - 20 ℃; for 2h;

upstream raw materials:

ethyl trifluoroacetate,

diisopropylamine

propiononitrile

Downstream raw materials:

1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-amine

4-methyl-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine

1-(1',4-dimethyl-1-phenyl-1H,1'H-[3,4'-bipyrazol]-5-yl)-3-(4-methyl-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)urea