2-Ethyl-2-phenylbutyronitrile

Base Information

• Chemical Name: 2-Ethyl-2-phenylbutyronitrile
• CAS No.: 5336-57-2
• Molecular Formula: C12H15 N
• Molecular Weight: 173.258
• Hs Code.: 2926909090
• European Community (EC) Number: 226-257-0
• NSC Number: 343
• DSSTox Substance ID: DTXSID10201521
• Nikkaji Number: J217.897D
• Wikidata: Q72476659
• Mol file: 5336-57-2.mol

Synonyms:2-Ethyl-2-phenylbutyronitrile;2-ethyl-2-phenylbutanenitrile;5336-57-2;EINECS 226-257-0;AI3-33252;EC 226-257-0;NSC343;2-ethyl-2-phenyl-butyronitrile;SCHEMBL13271382;DTXSID10201521;NSC 343;NSC-343;Butyronitrile, 2-ethyl-2-phenyl-;alpha,alpha-Diethylbenzeneacetonitrile;AKOS010213339;Benzeneacetonitrile, alpha,alpha-diethyl-;BS-53128;AM20080659;CS-0179754;FT-0600298;E78516;A829543;(2-Nitrobenzyl)triphenylphosphoniumbromidemonohydrate

Chemical Property of 2-Ethyl-2-phenylbutyronitrile

Chemical Property:

• Vapor Pressure: 0.00673mmHg at 25°C
• Boiling Point: 270.7 °C at 760 mmHg
• Flash Point: 120.2 °C
• PSA: 23.79000
• Density: 0.949 g/cm³
• LogP: 3.26798
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 173.120449483
• Heavy Atom Count: 13
• Complexity: 188

Purity/Quality:

99.9% ^*data from raw suppliers

2-Ethyl-2-phenylbutyronitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC)(C#N)C1=CC=CC=C1

Technology Process of 2-Ethyl-2-phenylbutyronitrile

There total 15 articles about 2-Ethyl-2-phenylbutyronitrile 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: 100.0%

phenylacetonitrile (140-29-4) + ethyl iodide (75-03-6) → 2-ethyl-2-phenyl-butyronitrile (5336-57-2)

Guidance literature:

phenylacetonitrile; With sodium hydride; In tetrahydrofuran; at 0 ℃; for 1.5h; Inert atmosphere;

ethyl iodide; In tetrahydrofuran; at 0 ℃; Inert atmosphere;

DOI:10.1021/acs.orglett.1c02460

Reference yield: 81.0%

ethyl bromide (74-96-4) + phenylacetonitrile (140-29-4) → 2-ethyl-2-phenyl-butyronitrile (5336-57-2) + 2-phenylbutanenitrile (769-68-6)

Guidance literature:

With sodium hydroxide; tetrakis(hexylsulfinylmethyl)methane; for 17h; Ambient temperature;

DOI:10.1246/cl.1982.1421

Reference yield: 76.0%

2-phenylbutanenitrile (769-68-6) + 2-ethyl-1-bromobutane (3814-34-4) → 2-ethyl-2-phenyl-butyronitrile (5336-57-2) + 2,4-diethyl-2-phenylhexanenitrile

Guidance literature:

With methylmagnesium chloride; diethylamine; In tetrahydrofuran; for 2h; Inert atmosphere; Reflux;

DOI:10.1002/ejoc.201801462

upstream raw materials:

ethyl bromide

phenylacetonitrile

chloroethane

2-ethyl-2-phenyl-butyric acid amide

Downstream raw materials:

2-ethyl-2-phenyl-1-[2]thienyl-butan-1-one

2-ethyl-2-phenyl-butyric acid amide

α-Ethyl-α-phenylbutyric acid

3-Ethyl-3-phenyl-2-pentanimin