2-(2-Chlorophenyl)-2-methylpropanenitrile

Base Information

• Chemical Name: 2-(2-Chlorophenyl)-2-methylpropanenitrile
• CAS No.: 69849-08-7
• Molecular Formula: C₁₀H₁₀ClN
• Molecular Weight: 179.649
• European Community (EC) Number: 962-968-9
• Nikkaji Number: J1.259.847E
• Mol file: 69849-08-7.mol

Synonyms:2-(2-chlorophenyl)-2-methylpropanenitrile;69849-08-7;SCHEMBL1605524;OLLIGTNPTVJPAX-UHFFFAOYSA-N;AKOS011055381;AS-65116;CS-0060021;EN300-139626;Z858030358

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

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 179.0501770
• Heavy Atom Count: 12
• Complexity: 201

Purity/Quality:

99% ^*data from raw suppliers

2-(2-Chlorophenyl)-2-methylpropanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C#N)C1=CC=CC=C1Cl

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

There total 5 articles about 2-(2-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: 91.8%

2-Chlorophenylacetonitrile (2856-63-5) + methyl iodide (74-88-4) → 2-(2-chlorophenyl)-2-methylpropanenitrile (69849-08-7)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20 ℃;

Reference yield:

Isobutyronitrile (78-82-0) + 1-chloro-2-fluorobenzene (348-51-6) + o-tolyl magnesium chloride (33872-80-9) → 2'-methylisobutyrophenone (2040-21-3) + 2-(2-chlorophenyl)-2-methylpropanenitrile (69849-08-7)

Guidance literature:

Isobutyronitrile; 1-chloro-2-fluorobenzene; o-tolyl magnesium chloride; In tetrahydrofuran; at 65 ℃; for 1h;

With hydrogenchloride; water; In tetrahydrofuran;

Reference yield:

methyl bromide (74-83-9) + 2-Chlorophenylacetonitrile (2856-63-5) → 2-(2-chlorophenyl)-2-methylpropanenitrile (69849-08-7)

Guidance literature:

With diethyl ether; sodium amide;

upstream raw materials:

methyl bromide

2-Chlorophenylacetonitrile

methyl iodide

Isobutyronitrile

Downstream raw materials:

2-(2-Chlorophenyl)-2-methylpropanal

2-(2-(1-(2-chlorophenyl)-1-methylethyl)-1-(3'-(methylsulfonyl)-4-biphenylyl)-1H-imidazol-4-yl)-2-propanol

2-chloro-α,α-dimethylbenzenemethanamine

C₁₃H₁₃⁽²⁾H₆ClO

Refernces

• 1、 Kick, Ellen,Martin, Richard,Xie, Yinong,Flatt, Brenton,Schweiger, Edwin,Wang, Tie-Lin,Busch, Brett,Nyman, Michael,Gu, Xiao-Hui,Yan, Grace,Wagner, Brandee,Nanao, Max,Nguyen, Lam,Stout, Thomas,Plonowski, Artur,Schulman, Ira,Ostrowski, Jacek,Kirchgessner, Todd,Wexler, Ruth,Mohan, Raju. "Liver X Receptor (LXR) partial agonists: Biaryl pyrazoles and imidazoles displaying a preference for LXRβ". . p. 372 - 377. Retrieved 2015/04/27.
• 2、 Alvarez-Bercedo, Paula,Flores-Gaspar, Areli,Correa, Arkaitz,Martin, Ruben. "Pd-catalyzed intramolecular acylation of aryl bromides via C-H functionalization: A highly efficient synthesis of benzocyclobutenones". supporting information; experimental part. p. 466 - 467. Retrieved 2010/03/25.