structure of 2-Bromo-4-chloro-6-fluorophenyl isothiocyanate

2-Bromo-4-chloro-6-fluorophenyl isothiocyanate

CAS No.: 1000577-50-3
M. Wt: 266.518
M. Fa: C7H2BrClFNS
InChI Key: BVGUPECNNRDPLU-UHFFFAOYSA-N

Names and Identifiers of 1000577-50-3

CAS Number

1000577-50-3

MDL Number

MFCD09878105

IUPAC Name

1-bromo-5-chloro-3-fluoro-2-isothiocyanatobenzene

InChI

InChI=1S/C7H2BrClFNS/c8-5-1-4(9)2-6(10)7(5)11-3-12/h1-2H

InChIKey

BVGUPECNNRDPLU-UHFFFAOYSA-N

Canonical SMILES

C1=C(C=C(C(=C1F)N=C=S)Br)Cl

UNSPSC Code

12352100

Physical and chemical properties of 1000577-50-3

Boiling Point

300.5±42.0 °C at 760 mmHg

Density

1.7±0.1 g/cm3

Exact Mass

264.876373

Flash Point

135.6±27.9 °C

Index of Refraction

1.624

LogP

4.13

Molecular Formula

C7H2BrClFNS

Molecular Weight

266.518

Vapour Pressure

0.0±0.6 mmHg at 25°C

Safety Information of 1000577-50-3

Pictograms

Signal Word

 Warning

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

Applications of 1000577-50-3

2-Bromo-4-chloro-6-fluorophenyl isothiocyanate finds applications in various fields:

  • Biochemical Research: It serves as a reagent for labeling proteins and studying protein interactions.
  • Pharmaceutical Development: Its potential cytotoxicity against cancer cells makes it a candidate for drug development.
  • Agricultural Chemistry: Similar compounds are often investigated for their pesticidal properties.

Interaction Studies of 1000577-50-3

Research on 2-bromo-4-chloro-6-fluorophenyl isothiocyanate has focused on its interactions with biological molecules:

  • Protein Binding Studies: Investigations into how this compound modifies specific amino acids in proteins provide insights into its mechanism of action.
  • Cellular Uptake: Studies examining how this compound enters cells can help understand its bioavailability and efficacy as a therapeutic agent.

Biological Activity of 1000577-50-3

2-Bromo-4-chloro-6-fluorophenyl isothiocyanate exhibits significant biological activity, particularly in the following areas:

  • Antimicrobial Properties: Compounds containing isothiocyanate groups are known for their antimicrobial effects against bacteria and fungi.
  • Cytotoxicity: This compound has shown potential cytotoxic effects on various cancer cell lines, making it a candidate for further research in cancer therapy.
  • Protein Modification: The isothiocyanate group can selectively modify cysteine residues in proteins, which is useful for studying protein function and interactions.