Benzonitrile, 2-(1,1-dimethylethyl)-

Base Information

• Chemical Name: Benzonitrile, 2-(1,1-dimethylethyl)-
• CAS No.: 68527-72-0
• Molecular Formula: C11H13N
• Molecular Weight: 159.231
• DSSTox Substance ID: DTXSID6071615
• Nikkaji Number: J441.187K
• Wikidata: Q81999329
• Mol file: 68527-72-0.mol

Synonyms:Benzonitrile, 2-(1,1-dimethylethyl)-;o-tert-Butylbenzonitrile;68527-72-0;2-tert-butylbenzonitrile;2-(tert-butyl)benzonitrile;SCHEMBL179312;DTXSID6071615;2-(1,1-Dimethylethyl)benzonitrile;AKOS017515255;CS-0377847

Chemical Property of Benzonitrile, 2-(1,1-dimethylethyl)-

Chemical Property:

• Vapor Pressure: 0.0206mmHg at 25°C
• Boiling Point: 251.3°Cat760mmHg
• Flash Point: 105.8°C
• PSA: 23.79000
• Density: 0.95g/cm³
• LogP: 2.85578
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 159.104799419
• Heavy Atom Count: 12
• Complexity: 191

Purity/Quality:

99% ^*data from raw suppliers

2-tert-butylbenzonitrile 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=CC=C1C#N

Technology Process of Benzonitrile, 2-(1,1-dimethylethyl)-

There total 13 articles about Benzonitrile, 2-(1,1-dimethylethyl)- 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: 98.0%

1-(tert-butyl)-2-isocyanobenzene (104876-31-5) → 2-tert-butyl-1-cyanobenzene (68527-72-0)

Guidance literature:

at 520 - 550 ℃; under 0.01 Torr;

Reference yield: 83.0%

2-tert-butylbromobenzene (7073-99-6) + copper(I) cyanide (544-92-3) → 2-tert-butyl-1-cyanobenzene (68527-72-0)

Guidance literature:

In N,N-dimethyl-formamide; for 4h; Heating;

DOI:10.1021/jm981106w

Reference yield: 61.0%

phenanthrene (85-01-8) + sodium pivalate (1184-88-9) + phthalonitrile (91-15-6) → 9-(9,10-dihydro)phenanthrenecarbonitrile (56666-55-8) + 2-tert-butyl-1-cyanobenzene (68527-72-0)

Guidance literature:

In water; acetonitrile; at 20 ℃; for 6h; Inert atmosphere; Irradiation;

DOI:10.1016/j.tet.2008.10.054

upstream raw materials:

methanol

2-tert-butylanisole

sodium cyanide

tert-butylbenzene

Downstream raw materials:

2-tert-butylbenzyl isothiocyanate

2-tert-butylbenzylamine

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