2,4-Dimethylphenylacetonitrile

Base Information

• Chemical Name: 2,4-Dimethylphenylacetonitrile
• CAS No.: 68429-53-8
• Molecular Formula: C10H11N
• Molecular Weight: 145.204
• Hs Code.: 2926909090
• European Community (EC) Number: 675-695-2
• DSSTox Substance ID: DTXSID40218546
• Wikidata: Q83095422
• Mol file: 68429-53-8.mol

Synonyms:2,4-Dimethylphenylacetonitrile;68429-53-8;2-(2,4-dimethylphenyl)acetonitrile;Benzeneacetonitrile,2,4-dimethyl-;2,4-dimethylbenzeneacetonitrile;2,4-Dimethylbenzylcyanide;2,4-dimethylbenzyl cyanide;SCHEMBL1822997;DTXSID40218546;MFCD00060298;AKOS006343936;AS-61650;CS-0319575;FT-0682163;D93274

Chemical Property of 2,4-Dimethylphenylacetonitrile

Chemical Property:

• Vapor Pressure: 0.0137mmHg at 25°C
• Refractive Index: 1.524
• Boiling Point: 258.5 °C at 760 mmHg
• Flash Point: 120.7 °C
• PSA: 23.79000
• Density: 0.979 g/cm³
• LogP: 2.36948
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 145.089149355
• Heavy Atom Count: 11
• Complexity: 165

Purity/Quality:

99% ^*data from raw suppliers

2,4-Dimethylphenylacetonitrile ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 23-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,4-Dimethylphenylacetonitrile

There total 7 articles about 2,4-Dimethylphenylacetonitrile 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: 78.0%

2-trimethylsilylacetonitrile (18293-53-3) + 1-bromo-2,4-dimethylbenzene (583-70-0) → (2,4-dimethylphenyl)acetonitrile (68429-53-8)

Guidance literature:

With tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; zinc(II) fluoride; tri-tert-butyl phosphine; In N,N-dimethyl-formamide; at 90 ℃; for 24h;

DOI:10.1021/ja053027x

Reference yield:

2,4-dimethylbenzyl bromide (78831-87-5) + potassium cyanide (151-50-8) → (2,4-dimethylphenyl)acetonitrile (68429-53-8)

Guidance literature:

In ethanol; water; for 5h; Heating / reflux;

Reference yield:

sodium cyanide (143-33-9,25596-52-5) + 2,4-dimethyl-benzyl chloride (824-55-5) → (2,4-dimethylphenyl)acetonitrile (68429-53-8)

Guidance literature:

With ethanol;

DOI:10.1016/S0176-1617(00)80110-8

upstream raw materials:

sodium cyanide

2,4-dimethyl-benzyl chloride

2-trimethylsilylacetonitrile

1-bromo-2,4-dimethylbenzene

Downstream raw materials:

6-(2',4'-dimethylphenyl)-5-ketohexanoic acid

Ethyl 6-(2', 4'-Dimethylphenyl)-6-cyano-5-keto-3, 3-dimethylhexanoate

2-(2,4-Dimethyl-phenyl)-5-methyl-5-propyl-cyclohexane-1,3-dione

Decanoic acid 2-(2,4-dimethyl-phenyl)-5,5-diethyl-3-oxo-cyclohex-1-enyl ester

Refernces

• 1、 Wu, Lingyun,Hartwig, John F.. "Mild palladium-catalyzed selective monoarylation of nitriles". . p. 15824 - 15832. Retrieved 2007/10/03.