structure of 1-bromo-2,3-dichloro-4-isothiocyanatobenzene

1-bromo-2,3-dichloro-4-isothiocyanatobenzene

CAS No.: 1000574-11-7
M. Wt: 282.973
M. Fa: C7H2BrCl2NS
InChI Key: WBGAXNJGLJECIJ-UHFFFAOYSA-N
Appearance: Solid

Names and Identifiers of 1000574-11-7

CAS Number

1000574-11-7

MDL Number

MFCD09878190

IUPAC Name

1-bromo-2,3-dichloro-4-isothiocyanatobenzene

InChI

InChI=1S/C7H2BrCl2NS/c8-4-1-2-5(11-3-12)7(10)6(4)9/h1-2H

InChIKey

WBGAXNJGLJECIJ-UHFFFAOYSA-N

Canonical SMILES

S=C=NC1=CC=C(Br)C(Cl)=C1Cl

UNSPSC Code

12352100

Physical and chemical properties of 1000574-11-7

Boiling Point

364.3±42.0 °C at 760 mmHg

Density

1.8±0.1 g/cm3

Exact Mass

280.846832

Flash Point

174.1±27.9 °C

Index of Refraction

1.658

LogP

5.02

Melting Point

82 to 86°C

Molecular Formula

C7H2BrCl2NS

Molecular Weight

282.973

Vapour Pressure

0.0±0.8 mmHg at 25°C

Safety Information of 1000574-11-7

Pictograms

Signal Word

 Danger

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

Applications of 1000574-11-7

4-Bromo-2,3-dichlorophenyl isothiocyanate finds applications in various fields:

  • Proteomics: Used for protein labeling and modification studies.
  • Pharmaceutical Research: Investigated for potential therapeutic effects against cancer and microbial infections.
  • Chemical Biology: Employed in studies involving cellular signaling pathways and enzyme activity modulation.

Interaction Studies of 1000574-11-7

Research has indicated that 4-bromo-2,3-dichlorophenyl isothiocyanate interacts with various biomolecules through covalent bonding mechanisms. Studies have focused on its interactions with proteins containing nucleophilic residues such as cysteine and lysine. These interactions can lead to changes in protein function and stability, providing insights into its mechanism of action in biological systems.

Biological Activity of 1000574-11-7

4-Bromo-2,3-dichlorophenyl isothiocyanate exhibits significant biological activity. It has been studied for its potential anti-cancer properties, as it can induce apoptosis in certain cancer cell lines. Additionally, it has shown antimicrobial activity against various pathogens. The compound's ability to modify proteins can also influence cellular signaling pathways, making it a useful tool in biological research.