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

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

CAS No.: 1000576-04-4
M. Wt: 246.099
M. Fa: C8H5BrFNS
InChI Key: JDJUNXHXNCSGLN-UHFFFAOYSA-N
Appearance: Solid

Names and Identifiers of 1000576-04-4

CAS Number

1000576-04-4

MDL Number

MFCD09800757

IUPAC Name

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

InChI

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

InChIKey

JDJUNXHXNCSGLN-UHFFFAOYSA-N

Canonical SMILES

CC1=CC(F)=C(N=C=S)C(Br)=C1

UNSPSC Code

12352100

Physical and chemical properties of 1000576-04-4

Boiling Point

305.4±42.0 °C at 760 mmHg

Density

1.5±0.1 g/cm3

Exact Mass

244.931000

Flash Point

138.5±27.9 °C

Index of Refraction

1.593

LogP

4.41

Molecular Formula

C8H5BrFNS

Molecular Weight

246.099

Vapour Pressure

0.0±0.6 mmHg at 25°C

Safety Information of 1000576-04-4

Pictograms

Signal Word

 Danger

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

Applications of 1000576-04-4

2-Bromo-6-fluoro-4-methylphenylisothiocyanate finds applications in various fields:

  • Pharmaceutical research: As a potential lead compound for developing anticancer agents or antimicrobial drugs.
  • Chemical biology: Used as a probe to study enzyme activities or cellular mechanisms due to its reactive isothiocyanate group.
  • Agricultural chemistry: Potentially utilized in developing pesticides or herbicides due to its biological activity against pests.

Interaction Studies of 1000576-04-4

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

  • Protein binding studies: Investigating how the compound interacts with proteins can provide insights into its mechanism of action as an inhibitor or activator of specific pathways.
  • Metabolic studies: Understanding how this compound is metabolized in living organisms can help assess its pharmacokinetics and toxicity profiles.

Such studies are crucial for evaluating the therapeutic potential of this compound.

Biological Activity of 1000576-04-4

Isothiocyanates are known for their diverse biological activities. 2-Bromo-6-fluoro-4-methylphenylisothiocyanate exhibits potential:

  • Anticancer properties: Like other isothiocyanates, it may inhibit cancer cell proliferation and induce apoptosis in various cancer cell lines.
  • Antimicrobial activity: It has been shown to possess antimicrobial properties against certain bacterial strains.
  • Enzyme inhibition: The compound may act as an inhibitor for specific enzymes involved in detoxification processes in cells.