2,2-Diphenyl-4-pentynenitrile

Base Information

• Chemical Name: 2,2-Diphenyl-4-pentynenitrile
• CAS No.: 21599-40-6
• Molecular Formula: C17H13N
• Molecular Weight: 231.297
• DSSTox Substance ID: DTXSID601263160
• Nikkaji Number: J3.140.180A
• Mol file: 21599-40-6.mol

Synonyms:2,2-Diphenyl-4-pentynenitrile;SCHEMBL8992600;SDEDHOMLBOVFDM-UHFFFAOYSA-N;DTXSID601263160;2,2-diphenyl-2-(2-propynyl)acetonitrile;alpha-Phenyl-alpha-2-propyn-1-ylbenzeneacetonitrile;21599-40-6

Chemical Property of 2,2-Diphenyl-4-pentynenitrile

Chemical Property:

• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 231.104799419
• Heavy Atom Count: 18
• Complexity: 334

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CCC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2

Technology Process of 2,2-Diphenyl-4-pentynenitrile

There total 4 articles about 2,2-Diphenyl-4-pentynenitrile 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: 97.0%

Diphenylacetonitrile (86-29-3) + propargyl bromide (106-96-7) → 2,2-diphenyl-4-pentynenitrile (21599-40-6)

Guidance literature:

Diphenylacetonitrile; With sodium hydride; In tetrahydrofuran; at 20 ℃; for 1h;

propargyl bromide; In tetrahydrofuran; at 20 ℃; for 12h;

DOI:10.1021/ja064788i

Reference yield: 85.0%

Diphenylacetonitrile (86-29-3) + 2-propynyl chloride (624-65-7) → 2,2-diphenyl-4-pentynenitrile (21599-40-6)

Guidance literature:

With sodium hydroxide; tetra(n-butyl)ammonium hydrogensulfate; for 6h; Ambient temperature;

DOI:10.1248/cpb.44.1858

Reference yield: 74.0%

C54H51N3SiZr + propargyl bromide (106-96-7) → 2,2-diphenyl-4-pentynenitrile (21599-40-6) + C40H41BrN2SiZr (1415228-16-8)

Guidance literature:

In benzene; at 20 ℃; for 0.0833333h; Schlenk technique;

DOI:10.1021/om300949a

upstream raw materials:

Diphenylacetonitrile

propargyl bromide

2-propynyl chloride

Downstream raw materials:

6-methyl-2,2-diphenyl-4,5-heptadienenitrile