2,3,6-Trifluorophenylacetonitrile

Base Information

• Chemical Name: 2,3,6-Trifluorophenylacetonitrile
• CAS No.: 114152-21-5
• Molecular Formula: C8H4F3N
• Molecular Weight: 171.12
• Hs Code.: 2926909090
• European Community (EC) Number: 671-569-6
• DSSTox Substance ID: DTXSID10380729
• Nikkaji Number: J2.649.935F
• Wikidata: Q82171150
• Mol file: 114152-21-5.mol

Synonyms:114152-21-5;2-(2,3,6-trifluorophenyl)acetonitrile;2,3,6-Trifluorophenylacetonitrile;Benzeneacetonitrile, 2,3,6-trifluoro-;2,3,6-TRIFLUORO-BENZENEACETONITRILE;2,3,6-Trifluorobenzyl cyanide;Benzeneacetonitrile,2,3,6-trifluoro-;SCHEMBL7104591;PQIFHBOOYBTJLD-UHFFFAOYSA-;DTXSID10380729;PQIFHBOOYBTJLD-UHFFFAOYSA-N;MFCD00061219;AKOS006230404;AM62533;AC-28707;AS-30438;CS-0160021;FT-0609487;(2,3,6-Trifluorophenyl)acetonitrile, AldrichCPR;EN300-1840428;A803142;InChI=1/C8H4F3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2

Chemical Property of 2,3,6-Trifluorophenylacetonitrile

Chemical Property:

• Vapor Pressure: 0.206mmHg at 25°C
• Melting Point: 41-43?°C(lit.)
• Refractive Index: 1.468
• Boiling Point: 209.2 °C at 760 mmHg
• Flash Point: 80.3 °C
• PSA: 23.79000
• Density: 1.334 g/cm³
• LogP: 2.16998
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 171.02958362
• Heavy Atom Count: 12
• Complexity: 198

Purity/Quality:

99% ^*data from raw suppliers

2,3,6-Trifluorophenylacetonitrile ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1F)CC#N)F)F

Technology Process of 2,3,6-Trifluorophenylacetonitrile

There total 4 articles about 2,3,6-Trifluorophenylacetonitrile 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: 79.0%

sodium cyanide (773837-37-9) + 1-(bromomethyl)-2,3,4-trifluorobenzene (151412-02-1) → 2-(2,3,6-trifluorophenyl)acetonitrile (114152-21-5)

Guidance literature:

In ethanol; water; Reflux;

DOI:10.1021/acs.jmedchem.5b01995

Reference yield:

2,3,6-trifluorobenzyl chloride (114152-20-4) + benzyltriethylammonium chloride (7430-15-1) → 2-(2,3,6-trifluorophenyl)acetonitrile (114152-21-5)

Guidance literature:

In water;

Reference yield:

2,3,6-trifluorobenzyl alcohol (114152-19-1) → 2-(2,3,6-trifluorophenyl)acetonitrile (114152-21-5)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride; triethylamine / dichloromethane

2: water

With thionyl chloride; triethylamine; In dichloromethane; water;

upstream raw materials:

2,3,6-trifluorobenzyl chloride

benzyltriethylammonium chloride

sodium cyanide

1-(bromomethyl)-2,3,4-trifluorobenzene

Downstream raw materials:

(4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-7a-(2,3,6-trifluorophenyl)hexahydro-1H-pyrrolo-[3,4-d]pyrimidin-4(4aH)-one

Refernces

• 1、 -. "1-Cyclopropyl-6-fluoro-7-piperazinyl-1,4-Dihydro-4-oxo-quinoline-3-carboxylic acid derivatives". . . Retrieved 2008/06/13.
• 2、 -. "1-cyclopropyl-6-fluoro-8-alkyl-1,4-dihydro-4-oxo-quinoline-3-carboxylic acid derivatives". . . Retrieved 2008/06/13.