Benzonitrile, 4-(2-methyl-3-oxopropyl)-

Base Information

Chemical Name:Benzonitrile, 4-(2-methyl-3-oxopropyl)-
CAS No.:57918-88-4
Molecular Formula:C11H11NO
Molecular Weight:173.214
Hs Code.:
DSSTox Substance ID:DTXSID80483731
Nikkaji Number:J1.585.998I

Synonyms:57918-88-4;Benzonitrile, 4-(2-methyl-3-oxopropyl)-;SCHEMBL11200142;DTXSID80483731

Suppliers and Price of Benzonitrile, 4-(2-methyl-3-oxopropyl)-

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

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Chemical Property of Benzonitrile, 4-(2-methyl-3-oxopropyl)-

Chemical Property:

XLogP3:1.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:173.084063974
Heavy Atom Count:13
Complexity:207

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

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

Technology Process of Benzonitrile, 4-(2-methyl-3-oxopropyl)-

There total 3 articles about Benzonitrile, 4-(2-methyl-3-oxopropyl)- 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: 79.4%

: 904295-70-1
(E)-4-(2-methyl-3-oxoprop-1-en-1-yl)benzonitrile

: 57918-88-4
3-(4-cyanophenyl)-2-methylpropanal

Guidance literature:: With calcium hydroxide; hydrogen; palladium/alumina; In methanol; for 6h; under 760 Torr; Ambient temperature;

Reference yield:

: 64-18-6
formic acid

: 51980-05-3
4-allylbenzonitrile

: 101478-66-4
4-(4-oxobutyl)benzonitrile

: C₁₁H₁₁NO

: 57918-88-4
3-(4-cyanophenyl)-2-methylpropanal

Guidance literature:: With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; bis(1,5-cyclooctadiene)diiridium(I) dichloride; dicyclohexyl-carbodiimide; In acetonitrile; at 90 ℃; for 24h; Overall yield = 68 %; Overall yield = 58.5 mg; Inert atmosphere; Sealed tube;
DOI:10.1021/acs.orglett.9b02047

Reference yield:

: 105-07-7
4-cyanobenzaldehyde

: 57918-88-4
3-(4-cyanophenyl)-2-methylpropanal

Guidance literature:: Multi-step reaction with 2 steps

1: 58 percent / KOH / methanol / 3 h / Ambient temperature

2: 79.4 percent / H₂, Ca(OH)2 / Pd/Al₂O₃ / methanol / 6 h / 760 Torr / Ambient temperature

With calcium hydroxide; potassium hydroxide; hydrogen; palladium/alumina; In methanol;