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
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
