4,4,4-Trifluoro-1-(2-trifluoromethylphenyl)-1,3-butanedione

Base Information

• Chemical Name: 4,4,4-Trifluoro-1-(2-trifluoromethylphenyl)-1,3-butanedione
• CAS No.: 94856-23-2
• Molecular Formula: C11H6F6O2
• Molecular Weight: 284.158
• DSSTox Substance ID: DTXSID60655696
• Wikidata: Q82569917
• Mol file: 94856-23-2.mol

Synonyms:94856-23-2;4,4,4-Trifluoro-1-(2-trifluoromethylphenyl)-1,3-butanedione;(2-Trifluoromethylbenzoyl)-3,3,3-trifluoroacetone;4,4,4-Trifluoro-1-[2-(trifluoromethyl)phenyl]butane-1,3-dione;SCHEMBL3474396;DTXSID60655696;AKOS000210746;AB86705;4,4,4-trifluoro-1-(2-trifluoromethyl-phenyl)-butane-1,3-dione

Chemical Property of 4,4,4-Trifluoro-1-(2-trifluoromethylphenyl)-1,3-butanedione

Chemical Property:

• Boiling Point: 265.7±40.0 °C(Predicted)
• PKA: 5.42±0.23(Predicted)
• PSA: 34.14000
• Density: 1.413±0.06 g/cm3(Predicted)
• LogP: 3.40960
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 284.02719840
• Heavy Atom Count: 19
• Complexity: 357

Purity/Quality:

95%-98% ^*data from raw suppliers

4,4,4-Trifluoro-1-(2-trifluoromethylphenyl)-1,3-butanedione 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(=O)CC(=O)C(F)(F)F)C(F)(F)F

Technology Process of 4,4,4-Trifluoro-1-(2-trifluoromethylphenyl)-1,3-butanedione

There total 1 articles about 4,4,4-Trifluoro-1-(2-trifluoromethylphenyl)-1,3-butanedione 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:

ethyl trifluoroacetate, (383-63-1) + 1-(2-(trifluoromethyl)phenyl)ethan-1-one (17408-14-9) → 4,4,4-trifluoro-1-(2-trifluoromethylphenyl)butane-1,3-dione (94856-23-2)

Guidance literature:

ethyl trifluoroacetate,; With potassium tert-butylate; In diethyl ether; at 20 ℃; for 0.75h;

1-(2-(trifluoromethyl)phenyl)ethan-1-one; In diethyl ether;

DOI:10.1039/c001987a

Reference yield: 76.0%

4,4,4-trifluoro-1-(2-trifluoromethylphenyl)butane-1,3-dione (94856-23-2) → 4-(2-trifluoromethylphenyl)-6-trifluoromethyl-2-aminopyrimidine

Guidance literature:

With sodium methylate; In methanol; for 6h; Reflux;

DOI:10.3390/molecules21070828

Reference yield: 34.0%

4,4,4-trifluoro-1-(2-trifluoromethylphenyl)butane-1,3-dione (94856-23-2) + 2-phenylacetylhydrazine (937-39-3) → 1-(5-hydroxy-3-(trifluoromethyl)-5-(2-(trifluoromethyl)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)-2-phenylethan-1-one

Guidance literature:

In isopropyl alcohol; at 90 ℃;

DOI:10.1016/j.bmc.2018.05.012

upstream raw materials:

ethyl trifluoroacetate,

1-(2-(trifluoromethyl)phenyl)ethan-1-one

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