2-(4-Chlorophenyl)-2-methylpropanenitrile

Base Information

• Chemical Name: 2-(4-Chlorophenyl)-2-methylpropanenitrile
• CAS No.: 30568-32-2
• Molecular Formula: C₁₀H₁₀ClN
• Molecular Weight: 179.649
• European Community (EC) Number: 852-576-5
• DSSTox Substance ID: DTXSID501273651
• Nikkaji Number: J1.259.848C
• Mol file: 30568-32-2.mol

Synonyms:2-(4-chlorophenyl)-2-methylpropanenitrile;30568-32-2;2-(4-chlorophenyl)-2-methylpropionitrile;MFCD11036581;SCHEMBL3413029;GQOLYABRQATDOI-UHFFFAOYSA-N;DTXSID501273651;p-Chloro-alpha-methylhydratroponitrile;AKOS010213739;CS-0214917;4-Chloro-alpha,alpha-dimethylbenzeneacetonitrile;alpha,alpha-Dimethyl-4-chlorobenzeneacetonitrile;EN300-204673

Chemical Property of 2-(4-Chlorophenyl)-2-methylpropanenitrile

Chemical Property:

• Boiling Point: 122-127 °C(Press: 7 Torr)
• Density: 1.112±0.06 g/cm3(Predicted)
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 179.0501770
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

99% ^*data from raw suppliers

2-(4-chlorophenyl)-2-methylpropanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(4-Chlorophenyl)-2-methylpropanenitrile

There total 5 articles about 2-(4-Chlorophenyl)-2-methylpropanenitrile 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: 90.7%

methyl iodide (74-88-4) + p-chlorobenzyl cyanide (140-53-4) → 2-(4-chlorophenyl)-2-methylpropanenitrile (30568-32-2)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran; n-heptane;

Reference yield: 72.0%

Isobutyronitrile (78-82-0) + 1-Chloro-4-fluorobenzene (352-33-0) → 2-(4-chlorophenyl)-2-methylpropanenitrile (30568-32-2)

Guidance literature:

With potassium hexamethylsilazane; In tetrahydrofuran; at 75 ℃; for 2h;

DOI:10.1021/ja9933846

Reference yield: 65.0%

methyl iodide (74-88-4) → 2-(4-chlorophenyl)-2-methylpropanenitrile (30568-32-2)

Guidance literature:

p-chlorobenzyl cyanide; With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 1h;

methyl iodide; In N,N-dimethyl-formamide; at 0 - 40 ℃; for 4h;

upstream raw materials:

methyl iodide

p-chlorobenzyl cyanide

trimethyl orthoformate

Isobutyronitrile

Downstream raw materials:

α,α-dimethyl-(4-chlorophenyl)acetaldehyde

2-(4-chlorophenyl)-2-methyl-propan-1-amine

4-(4-chlorophenyl)-4-methylpentan-2-one

1-(4-chlorophenyl)-1-methylethylamine