2-(4-Fluoro-2-methylphenyl)acetonitrile

Base Information

• Chemical Name: 2-(4-Fluoro-2-methylphenyl)acetonitrile
• CAS No.: 80141-93-1
• Molecular Formula: C9H8FN
• Molecular Weight: 149.168
• Hs Code.: 2926909090
• European Community (EC) Number: 642-801-3
• DSSTox Substance ID: DTXSID60397584
• Wikidata: Q82199061
• Mol file: 80141-93-1.mol

Synonyms:2-(4-fluoro-2-methylphenyl)acetonitrile;80141-93-1;4-Fluoro-2-methylphenylacetonitrile;4-Fluoro-2-methylbenzyl cyanide;MFCD04115882;Benzeneacetonitrile, 4-fluoro-2-methyl- (9CI);SCHEMBL2286658;DTXSID60397584;VHULROKXGBQUDA-UHFFFAOYSA-N;4-fluoro-2-methylbenzeneacetonitrile;CK1016;(4-fluoro-2-methylphenyl)acetonitrile;AKOS005257553;JS-4253;SY104445;CS-0130586;FT-0723069;EN300-139112;Z1198164414

Chemical Property of 2-(4-Fluoro-2-methylphenyl)acetonitrile

Chemical Property:

• Vapor Pressure: 0.0268mmHg at 25°C
• Melting Point: 23-28℃
• Boiling Point: 246.6°C at 760 mmHg
• Flash Point: 100.3°C
• PSA: 23.79000
• Density: 1.095g/cm³
• LogP: 2.20018
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 149.064077422
• Heavy Atom Count: 11
• Complexity: 170

Purity/Quality:

97% ^*data from raw suppliers

2-(4-fluoro-2-methylphenyl)acetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(4-Fluoro-2-methylphenyl)acetonitrile

There total 1 articles about 2-(4-Fluoro-2-methylphenyl)acetonitrile 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:

1-(chloromethyl)-4-fluoro-2-methylbenzene + acetone (67-64-1) → 2-(4-fluoro-2-methylphenyl)acetonitrile (80141-93-1)

Guidance literature:

With potassium iodide; In water;

Reference yield: 81.0%

2-(4-fluoro-2-methylphenyl)acetonitrile (80141-93-1) + methyl iodide (74-88-4) → 2-(4-fluoro-2-methylphenyl)-2-methylpropanenitrile

Guidance literature:

2-(4-fluoro-2-methylphenyl)acetonitrile; With sodium hydride; In tetrahydrofuran; mineral oil; Inert atmosphere;

methyl iodide; In tetrahydrofuran; mineral oil; Inert atmosphere; Reflux;

DOI:10.1002/anie.201702512

Reference yield: 73.0%

2-(4-fluoro-2-methylphenyl)acetonitrile (80141-93-1) + 1.3-chlorobromopropane (109-70-6) → C12H13ClFN

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at -10 - 0 ℃;

DOI:10.1016/j.bmcl.2019.05.023

upstream raw materials:

acetone

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