4-tert-Butylbenzonitrile

Base Information

• Chemical Name: 4-tert-Butylbenzonitrile
• CAS No.: 4210-32-6
• Molecular Formula: C11H13N
• Molecular Weight: 159.231
• Hs Code.: 29269090
• European Community (EC) Number: 224-137-2
• UNII: Y968PR6AS9
• DSSTox Substance ID: DTXSID70194945
• Nikkaji Number: J225.000D
• Wikidata: Q72502385
• Mol file: 4210-32-6.mol

Synonyms:4-tert-Butylbenzonitrile;4210-32-6;4-(tert-Butyl)benzonitrile;4-t-Butylbenzonitrile;4-tert-Butyl-benzonitrile;Benzonitrile, 4-(1,1-dimethylethyl)-;p-tert-Butylbenzonitrile;Benzonitrile, p-tert-butyl-;Y968PR6AS9;EINECS 224-137-2;MFCD00075840;EC 224-137-2;4-tert-Butylcyanobenzene;p-tert.-Butylbenzonitril;P-T-BUTYLBENZONITRILE;UNII-Y968PR6AS9;SCHEMBL69655;4-tert-Butylbenzonitrile, 97%;IIZURLNRIMKEDL-UHFFFAOYSA-;DTXSID70194945;4-(1,1-dimethylethyl)benzonitrile;AMY19313;AKOS005198603;AB02903;CS-W022031;AC-11643;AS-15677;B1576;FT-0619498;EN300-113499;J-516005

Chemical Property of 4-tert-Butylbenzonitrile

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.0285mmHg at 25°C
• Melting Point: 12-14 °C
• Refractive Index: n20/D 1.518(lit.)
• Boiling Point: 245.6 °C at 760 mmHg
• Flash Point: 102.3 °C
• PSA: 23.79000
• Density: 0.95 g/cm³
• LogP: 2.85578
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 159.104799419
• Heavy Atom Count: 12
• Complexity: 183

Purity/Quality:

99.9% ^*data from raw suppliers

4-tert-Butylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22
• Safety Statements: 36-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C#N
• Uses: 4-tert-Butylbenzonitrile may be used to synthesize 3-bromo-4′-tert-butylbenzophenone.

Technology Process of 4-tert-Butylbenzonitrile

There total 117 articles about 4-tert-Butylbenzonitrile 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: 99.0%

4-tert-butylbenzyl azide → 4-tert-butyl benzonitrile (4210-32-6)

Guidance literature:

With tert-butylethylene; [IrClH(1,3-bis((di-tert-butylphosphino)methyl)benzene)]; sodium t-butanolate; In para-xylene; at 200 ℃; for 7h; Reagent/catalyst; Sealed tube;

DOI:10.1002/cctc.202000260

Reference yield: 97.0%

1-(1,1-dimethylethyl)-4-(methoxymethyl)benzene (3395-87-7) → 4-tert-butyl benzonitrile (4210-32-6)

Guidance literature:

With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; ammonium acetate; oxygen; nitric acid; In acetic acid; at 50 ℃; for 20h; Autoclave;

DOI:10.1055/s-0037-1611062

Reference yield: 95.0%

p-tert-butylbenzyl alcohol (877-65-6) → 4-tert-butyl benzonitrile (4210-32-6)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; TEMPOL; ammonia; copper(l) chloride; In water; acetonitrile; at 20 ℃; for 24h;

DOI:10.1016/j.cclet.2017.10.036

upstream raw materials:

4-tert-butylbenzamide

tri-p-tert-butylphenol phosphate ester

potassium cyanide

4-(tert-butylbenzyl)isothiocyanate

Downstream raw materials:

4-(1,1-dimethylethyl)benzenemethanamine hydrochloride

3,6-bis(4-tert-butylphenyl)-1,2,4,5-tetrahydropyrrolo<3,4-c>pyrrole-1,4-dione

1-(4-tert-butylphenyl)-2-trimethylsilylethyne

N-methyl-4-tert-butylbenzoic acid amide

Refernces

• 1、 Liu, Si-Zhan,Li, Jing,Xue, Cao-Gen,Xu, Xue-Tao,Lei, Lin-Sheng,Huo, Chen-Yu,Wang, Zhen,Wang, Shao-Hua. "Copper-promoted cyanation of aryl iodides with N,N-dimethyl aminomalononitrile". supporting information. . Retrieved 2021/02/01.
• 2、 De Jesus Silva, Jordan,Bartalucci, Niccolò,Jelier, Benson,Grosslight, Samantha,Gensch, Tobias,Schünemann, Claas,Müller, Bernd,Kamer, Paul C. J.,Copéret, Christophe,Sigman, Matthew S.,Togni, Antonio. "Development and Molecular Understanding of a Pd-Catalyzed Cyanation of Aryl Boronic Acids Enabled by High-Throughput Experimentation and Data Analysis". . . Retrieved 2021/11/10.