structure of 3-Fluoro-2-(trifluoromethyl)phenylacetonitrile

3-Fluoro-2-(trifluoromethyl)phenylacetonitrile

CAS No.: 1000526-58-8
M. Wt: 203.13600
M. Fa: C9H5F4N
InChI Key: UADIGAUUNBZPDF-UHFFFAOYSA-N

Names and Identifiers of 1000526-58-8

CAS Number

1000526-58-8

MDL Number

MFCD09832250

IUPAC Name

2-[3-fluoro-2-(trifluoromethyl)phenyl]acetonitrile

InChI

InChI=1S/C9H5F4N/c10-7-3-1-2-6(4-5-14)8(7)9(11,12)13/h1-3H,4H2

InChIKey

UADIGAUUNBZPDF-UHFFFAOYSA-N

Canonical SMILES

C1=CC(=C(C(=C1)F)C(F)(F)F)CC#N

UNSPSC Code

12352100

Physical and chemical properties of 1000526-58-8

Exact Mass

203.03600

LogP

2.91058

Molecular Formula

C9H5F4N

Molecular Weight

203.13600

PSA

23.79000

Safety Information of 1000526-58-8

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 1000526-58-8

3-Fluoro-2-(trifluoromethyl)phenylacetonitrile finds applications in:

  • Pharmaceuticals: As an intermediate in the synthesis of drugs targeting various biological pathways.
  • Material Science: In the development of fluorinated polymers and materials due to its unique electronic properties.
  • Agricultural Chemicals: Used in the formulation of agrochemicals owing to its biological activity against pests and pathogens.

Interaction Studies of 1000526-58-8

Studies on the interactions of 3-Fluoro-2-(trifluoromethyl)phenylacetonitrile reveal that it may exhibit significant reactivity towards reducing agents due to the presence of the cyano group. Furthermore, its fluorinated nature suggests enhanced lipophilicity, which can influence its absorption and distribution within biological systems. Interaction studies have also indicated potential toxicity concerns, necessitating careful handling during laboratory use.

Biological Activity of 1000526-58-8

The biological activity of 3-Fluoro-2-(trifluoromethyl)phenylacetonitrile has been explored in the context of drug development. It has been noted for its potential as a precursor in synthesizing non-peptide antagonists for the CCR1 receptor, which is implicated in inflammatory responses. Additionally, it has been used in synthesizing cyclopentimidazopyridinones that act as inhibitors of interleukin-6, a cytokine involved in various inflammatory diseases.