2-[3-(Bromomethyl)-5-methylphenyl]-2-methylpropanenitrile

Base Information

• Chemical Name: 2-[3-(Bromomethyl)-5-methylphenyl]-2-methylpropanenitrile
• CAS No.: 120512-36-9
• Molecular Formula: C₁₂H₁₄BrN
• Molecular Weight: 252.154
• DSSTox Substance ID: DTXSID40590899
• Wikidata: Q82484515
• Mol file: 120512-36-9.mol

Synonyms:120512-36-9;2-[3-(bromomethyl)-5-methylphenyl]-2-methylpropanenitrile;3-(Bromomethyl)-alpha,alpha,5-trimethyl-benzeneacetonitrile;3-(Bromomethyl)-a,a,5-trimethyl-benzeneacetonitrile;2-(3-Bromomethyl-5-methylphenyl)-2-methylpropionitrile;3-(Bromomethyl)-|A,|A,5-trimethyl-benzeneacetonitrile;SCHEMBL10703762;DTXSID40590899;DB-251947

Chemical Property of 2-[3-(Bromomethyl)-5-methylphenyl]-2-methylpropanenitrile

Chemical Property:

• Melting Point: >35oC (dec.)
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 251.03096
• Heavy Atom Count: 14
• Complexity: 238

Purity/Quality:

3-(Bromomethyl)-α,α,5-trimethyl-benzeneacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)C(C)(C)C#N)CBr

Technology Process of 2-[3-(Bromomethyl)-5-methylphenyl]-2-methylpropanenitrile

There total 1 articles about 2-[3-(Bromomethyl)-5-methylphenyl]-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: 89.8%

2-(3,5-dimethylphenyl)-2-methylpropionitrile (93748-07-3) → 2-(3-bromomethyl-5-methylphenyl)-2-methylpropionitrile (120512-36-9)

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In tetrachloromethane; at 75 ℃; for 4h; Reagent/catalyst; Temperature;

Reference yield: 78.6%

2-(3-bromomethyl-5-methylphenyl)-2-methylpropionitrile (120512-36-9) + (3-cyanomethyl-5-methyl-phenyl)-acetonitrile (120511-74-2) → C23H23N3

Guidance literature:

(3-cyanomethyl-5-methyl-phenyl)-acetonitrile; With potassium tert-butylate; In tetrahydrofuran; at -50 ℃; for 0.5h;

2-(3-bromomethyl-5-methylphenyl)-2-methylpropionitrile; In tetrahydrofuran; at 15 ℃; for 16h; Reagent/catalyst; Temperature;

Reference yield:

2-(3-bromomethyl-5-methylphenyl)-2-methylpropionitrile (120512-36-9) → 2,3-bis(3-(1-cyano-1-methylethyl)-5-((1H-1,2,4-triazol-1-yl)methyl)phenyl)-2-methylpropionitrile

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium hydride / N,N-dimethyl-formamide / 0.25 h / 0 - 5 °C / Inert atmosphere

1.2: 0 - 5 °C / Inert atmosphere

2.1: 2,2'-azobis(isobutyronitrile); N-Bromosuccinimide / acetonitrile / 50 - 70 °C / Inert atmosphere

3.1: N,N-dimethyl-formamide / 0 - 5 °C / Inert atmosphere

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); sodium hydride; In N,N-dimethyl-formamide; acetonitrile;

upstream raw materials:

2-(3,5-dimethylphenyl)-2-methylpropionitrile

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