structure of 1-bromo-5-fluoro-2-isothiocyanato-3-methylbenzene

1-bromo-5-fluoro-2-isothiocyanato-3-methylbenzene

CAS No.: 1000576-56-6
M. Wt: 246.099
M. Fa: C8H5BrFNS
InChI Key: WYDZOOWSOPWOPG-UHFFFAOYSA-N
Appearance: Solid

Names and Identifiers of 1000576-56-6

CAS Number

1000576-56-6

MDL Number

MFCD09800771

IUPAC Name

1-bromo-5-fluoro-2-isothiocyanato-3-methylbenzene

InChI

InChI=1S/C8H5BrFNS/c1-5-2-6(10)3-7(9)8(5)11-4-12/h2-3H,1H3

InChIKey

WYDZOOWSOPWOPG-UHFFFAOYSA-N

Canonical SMILES

CC1=CC(F)=CC(Br)=C1N=C=S

UNSPSC Code

12352100

Physical and chemical properties of 1000576-56-6

Boiling Point

309.7±42.0 °C at 760 mmHg

Density

1.5±0.1 g/cm3

Exact Mass

244.931000

Flash Point

141.1±27.9 °C

Index of Refraction

1.593

LogP

4.45

Molecular Formula

C8H5BrFNS

Molecular Weight

246.099

Vapour Pressure

0.0±0.6 mmHg at 25°C

Safety Information of 1000576-56-6

Pictograms

Signal Word

 Danger

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

Applications of 1000576-56-6

The applications of 2-bromo-4-fluoro-6-methylphenylisothiocyanate span various fields:

  • Pharmaceuticals: Due to its biological activity, it may serve as a lead compound in drug development targeting cancer or infectious diseases.
  • Agriculture: Its potential as an agrochemical could be explored for developing pest-resistant crops or as a biopesticide.
  • Research Reagent: It may be used in synthetic organic chemistry as a building block for more complex molecules.

Interaction Studies of 1000576-56-6

Interaction studies involving 2-bromo-4-fluoro-6-methylphenylisothiocyanate focus on its reactivity with biological macromolecules:

  • Protein Binding Studies: Investigating how this compound interacts with proteins could reveal insights into its mechanism of action and potential therapeutic targets.
  • Enzyme Inhibition Assays: Evaluating its effect on various enzymes related to metabolic pathways could help elucidate its biological significance.

Biological Activity of 1000576-56-6

2-Bromo-4-fluoro-6-methylphenylisothiocyanate exhibits various biological activities, including:

  • Antimicrobial Properties: Compounds with isothiocyanate groups are known to possess antimicrobial activity, making this compound a candidate for further investigation in this area.
  • Cytotoxicity: Preliminary studies suggest potential cytotoxic effects against certain cancer cell lines, warranting further research into its antitumor properties.
  • Inhibition of Enzymatic Activity: Isothiocyanates are often studied for their ability to inhibit specific enzymes involved in cancer progression and inflammation.