Benzeneacetonitrile, 2,3,4-trifluoro-|243666-13-9,AngeneChemical

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Tris(dibenzylideneacetone)dipalladium

C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C

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Benzeneacetonitrile, 2,3,4-trifluoro-

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Chemical Name:	Benzeneacetonitrile, 2,3,4-trifluoro-
CAS Number:	243666-13-9
Product Number:	AG007NMY(AGN-PC-0KKYKV)
Synonyms:
MDL No:
Molecular Formula:	C8H4F3N
Molecular Weight:	171.1193

Identification/Properties
Safety Information
NMR Spectrum
Other Analytical Data
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Identification/Properties

Computed Properties

Molecular Weight:

171.122g/mol

XLogP3:

1.9

Hydrogen Bond Donor Count:

Hydrogen Bond Acceptor Count:

Rotatable Bond Count:

Exact Mass:

171.03g/mol

Monoisotopic Mass:

171.03g/mol

Topological Polar Surface Area:

23.8A^2

Heavy Atom Count:

Formal Charge:

Complexity:

198

Isotope Atom Count:

Defined Atom Stereocenter Count:

Undefined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Undefined Bond Stereocenter Count:

Covalently-Bonded Unit Count:

Compound Is Canonicalized:

Yes

Safety Information

GHS Pictogram:

Signal Word:

Warning

UN#:

Hazard Statements:

H302-H312-H319-H332

Precautionary Statements:

P280-P310-P305+P351+P338

Class:

Packing Group:

NMR Spectrum

Other Analytical Data

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Chemical Structure

2-(2,3,4-Trifluorophenyl)acetonitrile is a versatile compound widely used in chemical synthesis as a key building block for various organic reactions. Its unique structure containing a trifluoromethyl group and a cyano group makes it a valuable intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals.This compound can serve as a precursor for the construction of diverse chemical structures due to its ability to participate in nucleophilic addition, substitution, and coupling reactions. It can undergo transformations such as nucleophilic aromatic substitution, Grignard reactions, and transition metal-catalyzed cross-coupling reactions to introduce functional groups at the trifluorophenyl ring or the acetonitrile moiety.In medicinal chemistry, 2-(2,3,4-Trifluorophenyl)acetonitrile can be utilized for the preparation of biologically active molecules with enhanced pharmacokinetic properties, such as improved metabolic stability and increased lipophilicity. Its presence in drug molecules can influence their interactions with biological targets, leading to potential therapeutic benefits.Furthermore, in the field of agrochemicals, this compound can be employed to synthesize novel crop protection agents with enhanced efficacy and environmental compatibility. Its strategic incorporation into pesticide molecules can modify their bioavailability and toxicological profiles, contributing to the development of safer and more sustainable agricultural products.Overall, the strategic use of 2-(2,3,4-Trifluorophenyl)acetonitrile in chemical synthesis enables the efficient construction of complex organic molecules with tailored properties for applications in pharmaceuticals, agrochemicals, and materials science.