3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile

Base Information

Chemical Name:3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile
CAS No.:101048-56-0
Molecular Formula:C11H6F3NO
Molecular Weight:225.17
Hs Code.:
DSSTox Substance ID:DTXSID00876621
Nikkaji Number:J1.752.456I,J1.796.266C
Wikidata:Q82858276
ChEMBL ID:CHEMBL76212

Synonyms:101048-56-0;395060-13-6;3-(4,4,4-trifluoro-3-oxo-1-butenyl)benzonitrile;CHEMBL76212;SCHEMBL5275292;DTXSID00876621;ZEZRYTQCLJZJSI-SNAWJCMRSA-N;3-Buten-2-one,111-triF-4(3-cyanophenyl)-;F70368;3-(3-Oxo-4,4,4-trifluoro-1-butenyl)benzonitrile;3-[(E)-3-Oxo-4,4,4-trifluoro-1-butenyl]benzonitrile;Benzonitrile, 3-(4,4,4-trifluoro-3-oxo-1-buten-1-yl)-;Benzonitrile,3-(4,4,4-trifluoro-3-oxo-1-buten-1-yl)-;1-(3-CYANOPHENYL)-1,1,1-TRIFLUOROBUT-3-(E)-EN-2-ONE

Suppliers and Price of 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
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price

Total 1 raw suppliers

Chemical Property of 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile

Chemical Property:

XLogP3:2.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:225.04014830
Heavy Atom Count:16
Complexity:337

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC(=CC(=C1)C#N)C=CC(=O)C(F)(F)F
Isomeric SMILES:C1=CC(=CC(=C1)C#N)/C=C/C(=O)C(F)(F)F

Technology Process of 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile

There total 2 articles about 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)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: 77.0%

: 123-75-1
pyrrolidine

: 421-50-1
1,1,1-trifluoro-2-propanone

: 24964-64-5
3-Cyanobenzaldehyde

: 101048-56-0
3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile

Guidance literature:: pyrrolidine; 1,1,1-trifluoro-2-propanone; In dichloromethane;

3-Cyanobenzaldehyde; In dichloromethane;
DOI:10.1016/S0040-4039(02)00975-9

Reference yield:

: 123-75-1
pyrrolidine

: 107-83-5
2-Methylpentane

: 994-05-8
tert-Amyl methyl ether

: 421-50-1
1,1,1-trifluoro-2-propanone

: 24964-64-5
3-Cyanobenzaldehyde

: 101048-56-0
3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile

Guidance literature:: With trifluoroacetic acid; In dichloromethane; water;

Reference yield: 29.0%

: 101048-56-0
3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile

: 395060-15-8
(R)-3-[(1-Phenylethyl)amino]-2-cyclohexen-1-one

: 172649-40-0
ZD 0947

Guidance literature:: 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile; (R)-3-[(1-Phenylethyl)amino]-2-cyclohexen-1-one; With chloro-trimethyl-silane; In acetonitrile; at 5 - 43 ℃;

With ammonium hydroxide; ammonium chloride; at 80 ℃;

With hydrogenchloride;
DOI:10.1016/S0040-4039(02)00975-9