4-(4,4,4-Trifluoro-3-oxobutanoyl)benzonitrile

Base Information

• Chemical Name: 4-(4,4,4-Trifluoro-3-oxobutanoyl)benzonitrile
• CAS No.: 179184-61-3
• Molecular Formula: C11H6F3NO2
• Molecular Weight: 241.169
• European Community (EC) Number: 819-792-1
• Nikkaji Number: J2.918.961G
• Mol file: 179184-61-3.mol

Synonyms:4-(4,4,4-trifluoro-3-oxobutanoyl)benzonitrile;179184-61-3;4-(4,4,4-Trifluoro-1,3-dioxobutyl)-benzonitrile;SCHEMBL5147851;AWPZUKQSQVGPHX-UHFFFAOYSA-N;AKOS000210645;EN300-84135;F87848

Chemical Property of 4-(4,4,4-Trifluoro-3-oxobutanoyl)benzonitrile

Chemical Property:

• PSA: 57.93000
• LogP: 2.26248
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 241.03506292
• Heavy Atom Count: 17
• Complexity: 359

Purity/Quality:

98% ^*data from raw suppliers

4-(4,4,4-Trifluoro-3-oxobutanoyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)C(=O)CC(=O)C(F)(F)F

Technology Process of 4-(4,4,4-Trifluoro-3-oxobutanoyl)benzonitrile

There total 1 articles about 4-(4,4,4-Trifluoro-3-oxobutanoyl)benzonitrile 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) + 4-cyanophenyl methyl ketone (1443-80-7) → 4,4,4-trifluoro-1-[4-(cyano)phenyl]-butane-1,3-dione (179184-61-3)

Guidance literature:

ethyl trifluoroacetate,; With sodium methylate; In diethyl ether; for 0.0833333h;

4-cyanophenyl methyl ketone; In diethyl ether; at 20 ℃;

DOI:10.1016/S0022-1139(02)00221-X

Reference yield: 70.0%

2-phenylacetylhydrazine (937-39-3) + 4,4,4-trifluoro-1-[4-(cyano)phenyl]-butane-1,3-dione (179184-61-3) → 4-(5-hydroxy-1-(2-phenylacetyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl)benzonitrile

Guidance literature:

In isopropyl alcohol; at 90 ℃;

DOI:10.1016/j.bmc.2018.05.012

Reference yield: 70.0%

4,4,4-trifluoro-1-[4-(cyano)phenyl]-butane-1,3-dione (179184-61-3) → 4-(2,2-difluoroacetyl)benzonitrile (1176519-89-3)

Guidance literature:

4,4,4-trifluoro-1-[4-(cyano)phenyl]-butane-1,3-dione; With Selectfluor; In acetonitrile; at 90 ℃; for 3h; Inert atmosphere;

With water; In acetonitrile; for 0.25h; Inert atmosphere; Reflux;

With triethylamine; In acetonitrile; at 20 ℃; for 16h; regioselective reaction; Inert atmosphere;

DOI:10.1039/c5ob02468d

upstream raw materials:

ethyl trifluoroacetate,

4-cyanophenyl methyl ketone

Downstream raw materials:

4-(2,2-difluoroacetyl)benzonitrile

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