4-(Diethylamino)-2-phenylbutyronitrile

Base Information

• Chemical Name: 4-(Diethylamino)-2-phenylbutyronitrile
• CAS No.: 3699-29-4
• Molecular Formula: C14H20N2
• Molecular Weight: 216.326
• Hs Code.: 2926909090
• European Community (EC) Number: 223-030-8
• DSSTox Substance ID: DTXSID30958161
• Nikkaji Number: J205.614C
• Mol file: 3699-29-4.mol

Synonyms:4-(diethylamino)-2-phenylbutanenitrile;3699-29-4;4-(Diethylamino)-2-phenylbutyronitrile;EINECS 223-030-8;5463-30-9;SCHEMBL11647295;DTXSID30958161;4-(diethylamino)-2-phenyl-butanenitrile;alpha-[2-(Diethylamino)ethyl]benzeneacetonitrile;A831027

Chemical Property of 4-(Diethylamino)-2-phenylbutyronitrile

Chemical Property:

• Vapor Pressure: 0.00021mmHg at 25°C
• Boiling Point: 326.9°Cat760mmHg
• Flash Point: 131.1°C
• PSA: 27.03000
• Density: 0.971g/cm³
• LogP: 3.02568
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 216.162648646
• Heavy Atom Count: 16
• Complexity: 218

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(Diethylamino)-2-phenylbutyronitrile

There total 4 articles about 4-(Diethylamino)-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: 89.7%

2-chloro-N,N-diethylethylamine hydrochloride (869-24-9) + ethyl phenylcyanoacetate (4553-07-5) → 2-Diethylaminoethyl-2-phenyl-acetonitril (3699-29-4)

Guidance literature:

With sodium ethanolate; In ethanol; 1.) 50 deg C, 1 h, 2.) reflux, 17 h;

DOI:10.1002/ardp.198700006

Reference yield:

phenylacetonitrile (140-29-4) + 2-(diethylamino)ethyl chloride (100-35-6) → 2-Diethylaminoethyl-2-phenyl-acetonitril (3699-29-4)

Guidance literature:

With sodium amide; toluene;

DOI:10.1021/ja01176a067

Reference yield:

→ 2-Diethylaminoethyl-2-phenyl-acetonitril (3699-29-4)

Guidance literature:

With thionyl chloride;

DOI:10.1021/ja01621a079

upstream raw materials:

phenylacetonitrile

2-(diethylamino)ethyl chloride

2-chloro-N,N-diethylethylamine hydrochloride

ethyl phenylcyanoacetate

Downstream raw materials:

1-(3,4-dichlorophenyl)-4-(2-N,N-diethylaminoethyl)-1,4-dihydro-2H-isoquinoline-3-one

1-(2,4-dichlorophenyl)-4-(2-N,N-diethylaminoethyl)-1,4-dihydro-2H-isoquinoline-3-one

1-(2-chlorophenyl)-4-(2-N,N-diethylaminoethyl)-1,4-dihydro-2H-isoquinoline-3-one

1-(4-nitrophenyl)-4-(2-N,N-diethylaminoethyl)-1,4-dihydro-2H-isoquinoline-3-one