2-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE
CAS No.:
99960-09-5
M. Wt:
207.24900
M. Fa:
C10H9NO2S
InChI Key:
TYEPWLJHQLYWSR-UHFFFAOYSA-N
Appearance:
Liquid
Names and Identifiers of 2-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE
CAS Number |
99960-09-5 |
|---|---|
MDL Number |
MFCD00041063 |
IUPAC Name |
ethyl 2-isothiocyanatobenzoate |
InChI |
InChI=1S/C10H9NO2S/c1-2-13-10(12)8-5-3-4-6-9(8)11-7-14/h3-6H,2H2,1H3 |
InChIKey |
TYEPWLJHQLYWSR-UHFFFAOYSA-N |
Canonical SMILES |
CCOC(=O)C1=CC=CC=C1N=C=S |
UNSPSC Code |
12352100 |
Physical and chemical properties of 2-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE
Boiling Point |
150 °C1 mm Hg(lit.) |
|---|---|
BRN |
3267738 |
Density |
1.201 g/mL at 25 °C(lit.) |
Exact Mass |
207.03500 |
Flash Point |
>230 °F |
Index of Refraction |
n20/D 1.614(lit.) |
LogP |
2.59760 |
Molecular Formula |
C10H9NO2S |
Molecular Weight |
207.24900 |
PSA |
70.75000 |
Sensitivity |
Moisture Sensitive |
Safety Information of 2-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE
Applications of 2-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE
Ethyl 2-isothiocyanatobenzoate finds applications in several areas:
- Organic Synthesis: It serves as a versatile building block for synthesizing more complex organic molecules.
- Agricultural Chemistry: Due to its potential fungicidal properties, it may be explored for use in agricultural formulations.
- Pharmaceuticals: The compound's biological activity makes it a candidate for drug development, particularly in cancer therapeutics and antimicrobial agents.
Interaction Studies of 2-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE
Interaction studies involving ethyl 2-isothiocyanatobenzoate focus on its reactivity with various biological molecules:
- Protein Interactions: Research has indicated that isothiocyanates can modify proteins through nucleophilic attack on cysteine residues, potentially altering protein function and signaling pathways.
- Receptor Binding Studies: Investigations into how this compound interacts with specific receptors may reveal insights into its therapeutic potential and mechanisms of action.
Biological Activity of 2-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE
Ethyl 2-isothiocyanatobenzoate exhibits several biological activities:
- Antimicrobial Properties: Isothiocyanates are known for their antimicrobial effects, making this compound a candidate for further research in antimicrobial applications.
- Anti-cancer Potential: Preliminary studies suggest that compounds containing isothiocyanates may have anti-cancer properties due to their ability to induce apoptosis in cancer cells.
- Enzyme Inhibition: It may act as an inhibitor of certain enzymes, which could be beneficial in drug development targeting specific pathways.
Physical sample testing spectrum (NMR) of 2-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE
