structure of 2-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE

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

Pictograms

Signal Word

Danger

Safety Data Sheet

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

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

Physical sample testing spectrum (NMR) of 2-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE

Retrosynthesis analysis of 2-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE

  • Route#1

    Cas:87-25-2
    Cas:99960-09-5
  • Route#2

    Cas:463-71-8
    Cas:87-25-2
    Cas:99960-09-5
  • Route#3

    Cas:13037-60-0
    Cas:541-41-3
    Cas:99960-09-5