4-(3-Oxobut-1-en-1-yl)benzonitrile

Base Information

Chemical Name:4-(3-Oxobut-1-en-1-yl)benzonitrile
CAS No.:30626-00-7
Molecular Formula:C11H9NO
Molecular Weight:171.199
Hs Code.:
DSSTox Substance ID:DTXSID601279319
Nikkaji Number:J593.531H,J901.804B
ChEMBL ID:CHEMBL76348
Mol file:30626-00-7.mol

Synonyms:30626-00-7;4-(3-Oxobut-1-en-1-yl)benzonitrile;CHEMBL76348;SCHEMBL1342975;HQBRLWSRWSICCF-NSCUHMNNSA-N;4-(3-Oxo-1-butenyl)benzonitrile;DTXSID601279319;4-[(E)-3-Oxo-1-butenyl]benzonitrile;4-[(E)-3-Oxobut-1-enyl]benzonitrileEE;4-((E)-3-Oxo-but-1-enyl)-benzonitrile;(e)-4-(3-oxobut-1-en-1-yl)benzonitrile;4-[(1E)-3-Oxo-1-buten-1-yl]benzonitrile;EN300-1849930;Z3231984537

Suppliers and Price of 4-(3-Oxobut-1-en-1-yl)benzonitrile

Supply Marketing:

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

Manufacturers and distributors:

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Chemical Property of 4-(3-Oxobut-1-en-1-yl)benzonitrile

Chemical Property:

XLogP3:1.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:171.068413911
Heavy Atom Count:13
Complexity:251

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC(=O)C=CC1=CC=C(C=C1)C#N
Isomeric SMILES:CC(=O)/C=C/C1=CC=C(C=C1)C#N

Technology Process of 4-(3-Oxobut-1-en-1-yl)benzonitrile

There total 16 articles about 4-(3-Oxobut-1-en-1-yl)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: 96.0%

: 105-07-7
4-cyanobenzaldehyde

: 67-64-1
acetone

: 30626-00-7
(E)-4-cyanobenzalacetone

Guidance literature:: With morpholin-4-ium 2,2,2-trifluoroacetate; at 75 ℃; optical yield given as %de; diastereoselective reaction; Sealed vial;
DOI:10.1002/adsc.200900902

Reference yield: 96.0%

: 78-95-5
chloroacetone

: 105-07-7
4-cyanobenzaldehyde

: 30626-00-7
(E)-4-cyanobenzalacetone

Guidance literature:: With rasta resin-PPh₃-NBnEt₂; In dichloromethane; at 50 ℃; for 48h; stereoselective reaction;
DOI:10.1021/ol1021614

Reference yield: 92.0%

: 108-22-5
Isopropenyl acetate

: 105-07-7
4-cyanobenzaldehyde

: 30626-00-7
(E)-4-cyanobenzalacetone

Guidance literature:: With tin(ll) chloride; bis(benzonitrile)palladium(II) dichloride; In acetonitrile; at 50 ℃; for 35h;
DOI:10.1016/S0040-4039(00)61644-1 DOI:10.1246/bcsj.67.2265