structure of 2-(2-chloro-4-fluoro-5-methylphenyl)acetonitrile

2-(2-chloro-4-fluoro-5-methylphenyl)acetonitrile

CAS No.: 1000513-29-0
M. Wt: 183.61
M. Fa: C9H7ClFN
InChI Key: -

Names and Identifiers of 1000513-29-0

CAS Number

1000513-29-0

IUPAC Name

2-(2-chloranyl-4-fluoranyl-5-methyl-phenyl)ethanenitrile

Canonical SMILES

CC1=CC(=C(C=C1F)Cl)CC#N

Physical and chemical properties of 1000513-29-0

Molecular Formula

C9H7ClFN

Molecular Weight

183.61

Applications of 1000513-29-0

2-Chloro-4-fluoro-5-methylphenylacetonitrile finds applications in various fields:

  • Pharmaceuticals: Its derivatives are explored for their potential antibacterial and antiviral properties.
  • Agriculture: Compounds with similar structures are investigated as herbicides or pesticides due to their biological activity.
  • Chemical Intermediates: It serves as an intermediate in synthesizing more complex organic molecules.

Interaction Studies of 1000513-29-0

Interaction studies have demonstrated that 2-chloro-4-fluoro-5-methylphenylacetonitrile can effectively bind to specific enzymes or receptors, enhancing its biological efficacy. Molecular docking studies indicate that the presence of halogen substituents significantly influences binding affinities and interactions with target proteins.

Biological Activity of 1000513-29-0

Research indicates that compounds similar to 2-chloro-4-fluoro-5-methylphenylacetonitrile exhibit significant biological activities. For example, studies have shown that fluorinated phenylacetonitriles possess antibacterial properties against various strains of bacteria, including Klebsiella pneumoniae. The presence of halogen atoms like chlorine and fluorine enhances the binding affinity to biological targets, potentially increasing their efficacy as pharmaceuticals.