structure of 1-bromo-2,5-difluoro-4-isothiocyanatobenzene

1-bromo-2,5-difluoro-4-isothiocyanatobenzene

CAS No.: 1000577-80-9
M. Wt: 250.063
M. Fa: C7H2BrF2NS
InChI Key: DZCHDQYIMUERSQ-UHFFFAOYSA-N

Names and Identifiers of 1000577-80-9

CAS Number

1000577-80-9

MDL Number

MFCD09878115

IUPAC Name

1-bromo-2,5-difluoro-4-isothiocyanatobenzene

InChI

InChI=1S/C7H2BrF2NS/c8-4-1-6(10)7(11-3-12)2-5(4)9/h1-2H

InChIKey

DZCHDQYIMUERSQ-UHFFFAOYSA-N

Canonical SMILES

FC1=CC(N=C=S)=C(F)C=C1Br

UNSPSC Code

12352100

Physical and chemical properties of 1000577-80-9

Boiling Point

279.3±40.0 °C at 760 mmHg

Density

1.7±0.1 g/cm3

Exact Mass

248.905930

Flash Point

122.7±27.3 °C

Index of Refraction

1.588

LogP

4.17

Molecular Formula

C7H2BrF2NS

Molecular Weight

250.063

Vapour Pressure

0.0±0.6 mmHg at 25°C

Applications of 1000577-80-9

4-Bromo-2,5-difluorophenyl isothiocyanate finds applications in various fields:

  • Medicinal Chemistry: It serves as a building block for synthesizing bioactive molecules.
  • Agricultural Chemistry: Used in developing agrochemicals due to its biological activity against pests and pathogens.
  • Material Science: Employed in the synthesis of polymers and other materials due to its reactivity.

Interaction Studies of 1000577-80-9

Research on interaction studies involving 4-Bromo-2,5-difluorophenyl isothiocyanate focuses on its reactivity with biological nucleophiles. These studies reveal how the compound interacts with proteins and enzymes, potentially leading to therapeutic applications. For example, the ability of isothiocyanates to modify cysteine residues in proteins has been explored as a mechanism for their anticancer effects.

Biological Activity of 1000577-80-9

4-Bromo-2,5-difluorophenyl isothiocyanate exhibits significant biological activity. Isothiocyanates are known for their anticancer properties and potential anti-inflammatory effects. They can inhibit various enzymes and biological pathways, making them candidates for drug development. For instance, studies have indicated that compounds with similar structures can exhibit inhibition of urease activity, which is relevant for treating certain infections.