structure of 4-(Cyanomethyl)-3-fluorobenzonitrile

4-(Cyanomethyl)-3-fluorobenzonitrile

CAS No.: 1000516-58-4
M. Wt: 160.14800
M. Fa: C9H5FN2
InChI Key: FWHGFUIAYDOCAW-UHFFFAOYSA-N
Appearance: Yellow Solid

Names and Identifiers of 4-(Cyanomethyl)-3-fluorobenzonitrile

CAS Number

1000516-58-4

EC Number

861-482-3

MDL Number

MFCD09813824

IUPAC Name

4-(cyanomethyl)-3-fluorobenzonitrile

InChI

InChI=1S/C9H5FN2/c10-9-5-7(6-12)1-2-8(9)3-4-11/h1-2,5H,3H2

InChIKey

FWHGFUIAYDOCAW-UHFFFAOYSA-N

Canonical SMILES

C1=CC(=C(C=C1C#N)F)CC#N

UNSPSC Code

12352100

Physical and chemical properties of 4-(Cyanomethyl)-3-fluorobenzonitrile

Exact Mass

160.04400

H Bond Acceptors

2

H Bond Donors

0

LogP

1.76346

Molecular Formula

C9H5FN2

Molecular Weight

160.14800

PSA

47.58000

Storage condition

Sealed in dry,Room Temperature

Safety Information of 4-(Cyanomethyl)-3-fluorobenzonitrile

Pictograms

Signal Word

Warning

Safety Data Sheet

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

Applications of 4-(Cyanomethyl)-3-fluorobenzonitrile

4-(Cyanomethyl)-3-fluorobenzonitrile serves as an important intermediate in organic synthesis. Its applications include:

  • Pharmaceuticals: It can be used in the development of pharmaceutical compounds due to its reactive functional groups that allow for further modifications.
  • Material Science: The compound's unique properties make it suitable for applications in materials science, particularly in creating novel polymers or coatings.
  • Chemical Research: It is often utilized as a building block in synthetic chemistry for constructing more complex molecular architectures.

Interaction Studies of 4-(Cyanomethyl)-3-fluorobenzonitrile

Interaction studies involving 4-(Cyanomethyl)-3-fluorobenzonitrile focus on its reactivity with various nucleophiles and electrophiles. The compound's ability to undergo nucleophilic substitution reactions makes it an interesting candidate for exploring reaction mechanisms and developing new synthetic methodologies. Furthermore, studies on its interaction with biological systems, particularly regarding its hydrolysis by nitrilase enzymes, could provide insights into its potential environmental impact and metabolic pathways.

Physical sample testing spectrum (NMR) of 4-(Cyanomethyl)-3-fluorobenzonitrile

Physical sample testing spectrum (NMR) of 4-(Cyanomethyl)-3-fluorobenzonitrile