2-(4-Isobutylphenyl)propanenitrile

Base Information

• Chemical Name: 2-(4-Isobutylphenyl)propanenitrile
• CAS No.: 58609-73-7
• Molecular Formula: C13H17N
• Molecular Weight: 187.285
• Hs Code.: 2926909090
• European Community (EC) Number: 261-365-1
• DSSTox Substance ID: DTXSID80974154
• Nikkaji Number: J296.988B
• Wikidata: Q27103119
• Metabolomics Workbench ID: 51310
• Mol file: 58609-73-7.mol

Synonyms:2-(4-isobutylphenyl)propanenitrile;58609-73-7;2-[4-(2-methylpropyl)phenyl]propanenitrile;2-(4-Isobutylphenyl)propionitrile;2-(4-Isobutylphenyl)propiononitrile;(+-)-2-(4'-isobutylphenyl)propionitrile;2-(p-isobutylphenyl)propiononitrile;EINECS 261-365-1;(+/-)-2-(4'-Isobutylphenyl)propionitrile;Ibuprofen nitrile;C04469;SCHEMBL1021704;CHEBI:27415;DTXSID80974154;2-(4-isobutylphenyl)-propionitrile;2-[(4-Isobutyl)phenyl]propanitrile;1-cyano-1-(4-isobutylphenyl)ethane;2-(4'-isobutylphenyl)-propionitrile;MFCD02180706;2-[(4-Isobutyl)phenyl]proprionitrile;AKOS005267145;MS-22131;CS-0274089;FT-0608653;2-[4-(2-methyl-propyl)-phenyl]-propionitrile;EN300-1837655;Q27103119

Chemical Property of 2-(4-Isobutylphenyl)propanenitrile

Chemical Property:

• Appearance/Colour: colorless liquid.
• Vapor Pressure: 0.00222mmHg at 25°C
• Refractive Index: 1.505
• Boiling Point: 289.3 °C at 760 mmHg
• Flash Point: 130.5 °C
• PSA: 23.79000
• Density: 0.94 g/cm³
• LogP: 3.51218
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 187.136099547
• Heavy Atom Count: 14
• Complexity: 203

Purity/Quality:

97% ^*data from raw suppliers

2-(4-isobutylphenyl)propanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(4-Isobutylphenyl)propanenitrile

There total 39 articles about 2-(4-Isobutylphenyl)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: 100.0%

2-(4-isobutylphenyl)propionitrile (40784-95-0) + methyl iodide (74-88-4) → 2-(4-isobutylphenyl)propanenitrile (58609-73-7)

Guidance literature:

2-(4-isobutylphenyl)propionitrile; With sodium hydride; In tetrahydrofuran; at 0 ℃; for 1.5h; Inert atmosphere;

methyl iodide; In tetrahydrofuran; at 0 ℃; Inert atmosphere;

DOI:10.1021/acs.orglett.1c02460

Reference yield: 92.0%

p-isobutylstyrene (63444-56-4) + 1-isopropylcyclohexa-2,5-diene-1-carbonitrile → 2-(4-isobutylphenyl)propanenitrile (58609-73-7)

Guidance literature:

With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In benzene; at 90 ℃; for 18h; regioselective reaction; Schlenk technique; Inert atmosphere; Glovebox;

DOI:10.1021/acs.orglett.0c01454

Reference yield: 92.0%

1-(4-Isobutylphenyl)ethylisocyanid (132980-23-5) → p-isobutylstyrene (63444-56-4) + 2-(4-isobutylphenyl)propanenitrile (58609-73-7)

Guidance literature:

at 575 - 600 ℃; under 0.0002 - 0.0008 Torr;

upstream raw materials:

formaldehyd

2-(4-isobutylphenyl)propionitrile

hydrogen cyanide

p-isobutylstyrene

Downstream raw materials:

(R,S) 2-(4-isobutylphenyl)-N-hydroxy-propionamidine

(S)-(-)-2-(4-isobutylphenyl)propionitrile

(2R)-2-[4-(2-methylpropyl)phenyl]propanenitrile

1-tert-butyl-N-(2-(4-isobutylphenyl)prop-1-enylidene)-1,1-dimethylsilanamine