Tert-butyl 2-(4-cyanophenoxy)acetate
CAS No.:
147840-05-9
M. Wt:
233.26300
M. Fa:
C13H15NO3
InChI Key:
CJXDECGJSGYAQU-UHFFFAOYSA-N
Names and Identifiers of Tert-butyl 2-(4-cyanophenoxy)acetate
CAS Number |
147840-05-9 |
|---|---|
MDL Number |
MFCD04606982 |
IUPAC Name |
tert-butyl 2-(4-cyanophenoxy)acetate |
InChI |
InChI=1S/C13H15NO3/c1-13(2,3)17-12(15)9-16-11-6-4-10(8-14)5-7-11/h4-7H,9H2,1-3H3 |
InChIKey |
CJXDECGJSGYAQU-UHFFFAOYSA-N |
Canonical SMILES |
CC(C)(C)OC(=O)COC1=CC=C(C=C1)C#N |
UNSPSC Code |
12352100 |
Physical and chemical properties of Tert-butyl 2-(4-cyanophenoxy)acetate
Exact Mass |
233.10500 |
|---|---|
H Bond Acceptors |
3 |
H Bond Donors |
0 |
LogP |
2.27878 |
Molecular Formula |
C13H15NO3 |
Molecular Weight |
233.26300 |
PSA |
59.32000 |
Safety Information of Tert-butyl 2-(4-cyanophenoxy)acetate
Applications of Tert-butyl 2-(4-cyanophenoxy)acetate
Tert-butyl 2-(4-cyanophenoxy)acetate finds applications in various fields:
- Pharmaceutical Industry: It serves as an intermediate in the synthesis of biologically active compounds, particularly those targeting specific receptors or enzymes.
- Material Science: The compound may be used in the development of polymers or materials that require specific functional groups for enhanced properties.
- Agriculture: Similar compounds have been investigated for their potential use as agrochemicals or herbicides.
Interaction Studies of Tert-butyl 2-(4-cyanophenoxy)acetate
Interaction studies involving tert-butyl 2-(4-cyanophenoxy)acetate focus on its binding affinity to biological targets. These studies often employ techniques such as:
- Molecular Docking: To predict how the compound interacts with proteins or enzymes at a molecular level.
- In Vitro Assays: To evaluate its biological effects on cell lines or isolated enzymes.
Such studies are crucial for understanding the therapeutic potential and safety profile of the compound.