2-Methyl-2-(o-tolyl)propanenitrile

Base Information

• Chemical Name: 2-Methyl-2-(o-tolyl)propanenitrile
• CAS No.: 30568-28-6
• Molecular Formula: C₁₁H₁₃N
• Molecular Weight: 159.231
• DSSTox Substance ID: DTXSID601298056
• Nikkaji Number: J1.802.046G
• Mol file: 30568-28-6.mol

Synonyms:2-Methyl-2-(o-tolyl)propanenitrile;30568-28-6;2-methyl-2-(2-methylphenyl)propanenitrile;alpha,alpha,2-Trimethylbenzeneacetonitrile;SCHEMBL3125324;DTXSID601298056;2-METHYL-2-O-TOLYL-PROPIONITRILE;EN300-1826575

Chemical Property of 2-Methyl-2-(o-tolyl)propanenitrile

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 159.104799419
• Heavy Atom Count: 12
• Complexity: 196

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=CC=C1C(C)(C)C#N

Technology Process of 2-Methyl-2-(o-tolyl)propanenitrile

There total 7 articles about 2-Methyl-2-(o-tolyl)propanenitrile 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: 89.0%

Isobutyronitrile (78-82-0) + 2-methylphenyl bromide (95-46-5) → 2-(2-methylphenyl)-2-methylpropionitrile (30568-28-6)

Guidance literature:

With P(i-BuNCH₂CH₂)3N; sodium hexamethyldisilazane; palladium diacetate; In toluene; at 100 ℃; for 5h;

DOI:10.1021/jo034779h

Reference yield: 81.0%

Isobutyronitrile (78-82-0) + 2-methylchlorobenzene (95-49-8) → 2-(2-methylphenyl)-2-methylpropionitrile (30568-28-6)

Guidance literature:

With sodium hexamethyldisilazane; 2,8,9-tris(2-methylpropyl)-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane; palladium diacetate; In toluene; at 90 ℃; for 8h;

DOI:10.1002/anie.200351954

Reference yield:

2-tolylmethylnitrile (22364-68-7) + methyl iodide (74-88-4) → 2-(2-methylphenyl)-2-methylpropionitrile (30568-28-6)

Guidance literature:

2-tolylmethylnitrile; With sodium hydride; In tetrahydrofuran; at 0 - 20 ℃; for 1h; Inert atmosphere;

methyl iodide; In tetrahydrofuran; at 0 - 20 ℃; for 13h; Inert atmosphere;

DOI:10.1021/acs.joc.5b00307

upstream raw materials:

2-tolylmethylnitrile

methyl iodide

dimethyl sulfate

Isobutyronitrile

Downstream raw materials:

2-o-Tolyl-isobutyramide

2-methyl-2-o-tolyl-propionic acid