2-Chloro-4-fluorophenylacetonitrile

Base Information

• Chemical Name: 2-Chloro-4-fluorophenylacetonitrile
• CAS No.: 75279-56-0
• Molecular Formula: C₈H₅ClFN
• Molecular Weight: 169.586
• Hs Code.: 2926909090
• European Community (EC) Number: 642-571-4,811-551-9
• DSSTox Substance ID: DTXSID10369352
• Nikkaji Number: J2.076.031A
• Wikidata: Q69756826
• Mol file: 75279-56-0.mol

Synonyms:75279-56-0;2-Chloro-4-fluorophenylacetonitrile;2-Chloro-4-fluorobenzyl cyanide;2-(2-chloro-4-fluorophenyl)acetonitrile;Benzeneacetonitrile, 2-chloro-4-fluoro-;MFCD00236029;2-Chloro-4-fluorobenzylcyanide;(2-chloro-4-fluorophenyl)acetonitrile;SCHEMBL155498;DTXSID10369352;GSMCLMKFBYLWRP-UHFFFAOYSA-N;2-chloro-4-fluorobenzeneacetonitrile;BBL100038;STL511016;2-chloro-4-fluoro phenyl acetonitrile;AKOS000158906;BH-0430;CS-W021380;AC-12384;AM20060013;FT-0611773;EN300-67471;2-chloro-4-fluorophenylacetonitrile, AldrichCPR;J-508741;Z285184576

Chemical Property of 2-Chloro-4-fluorophenylacetonitrile

Chemical Property:

• Appearance/Colour: WHITE CRYSTALLINE POWDER
• Vapor Pressure: 0.0112mmHg at 25°C
• Melting Point: 67-69 °C
• Refractive Index: 1.528
• Boiling Point: 253.2 °C at 760 mmHg
• Flash Point: 106.9 °C
• PSA: 23.79000
• Density: 1.286 g/cm³
• LogP: 2.54518
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 169.0094550
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

99.9% ^*data from raw suppliers

2-Chloro-4-fluorophenylacetonitrile ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Chloro-4-fluorophenylacetonitrile

There total 1 articles about 2-Chloro-4-fluorophenylacetonitrile 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: 90.0%

potassium cyanide + 2-chloro-4-fluorobenzylbromide (45767-66-6) → 2-(2-chloro-4-fluorophenyl)acetonitrile (75279-56-0)

Guidance literature:

With tetrabutylammomium bromide; In dichloromethane; water; at 20 ℃; for 4h;

Reference yield:

2-(2-chloro-4-fluorophenyl)acetonitrile (75279-56-0) → 1-(2-chloro-4-fluorophenyl)cyclobutane-1-carboxamide

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C

1.2: 18 h / 20 °C

2.1: sodium hydroxide; dihydrogen peroxide; tetrabutylammomium bromide / water; methanol / 20 h / 20 °C

With tetrabutylammomium bromide; dihydrogen peroxide; sodium hydride; sodium hydroxide; In methanol; water; N,N-dimethyl-formamide;

Reference yield:

2-(2-chloro-4-fluorophenyl)acetonitrile (75279-56-0) → 6-(2-chloro-4-fluorophenyl)-9-phenylimidazo-[1,2-a][1,8]naphthyridine

Guidance literature:

Multi-step reaction with 2 steps

1: piperidine / neat (no solvent) / Milling

2: 1,4-diaza-bicyclo[2.2.2]octane / neat (no solvent) / 0.13 h / Milling; Green chemistry

With piperidine; 1,4-diaza-bicyclo[2.2.2]octane; In neat (no solvent);

DOI:10.1134/S107036321807023X

upstream raw materials:

2-chloro-4-fluorobenzylbromide

Downstream raw materials:

N,4-bis(2-chloro-4-fluorophenyl)-1-methyl-1H-pyrazol-3-amine

N,4-bis(2-chloro-4-fluorophenyl)-1-methyl-1H-pyrazole-5-amine

4-(2-chloro-4-fluorophenyl)-1-methyl-1H-pyrazole-5-amine

4-(2-chloro-4-fluorophenyl)-1-methyl-1H-pyrazole-3-amine

Refernces