structure of 2-bromo-1,3-difluoro-5-isothiocyanatobenzene

2-bromo-1,3-difluoro-5-isothiocyanatobenzene

CAS No.: 1000577-92-3
M. Wt: 250.06300
M. Fa: C7H2BrF2NS
InChI Key: UQVJUTRQHOWKSK-UHFFFAOYSA-N

Names and Identifiers of 1000577-92-3

CAS Number

1000577-92-3

MDL Number

MFCD09878121

IUPAC Name

2-bromo-1,3-difluoro-5-isothiocyanatobenzene

InChI

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

InChIKey

UQVJUTRQHOWKSK-UHFFFAOYSA-N

Canonical SMILES

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

UNSPSC Code

12352100

Physical and chemical properties of 1000577-92-3

Exact Mass

248.90600

LogP

3.46160

Molecular Formula

C7H2BrF2NS

Molecular Weight

250.06300

PSA

44.45000

Safety Information of 1000577-92-3

Pictograms

Signal Word

Warning

Safety Data Sheet

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

Applications of 1000577-92-3

2-Bromo-1,3-difluoro-5-isothiocyanatobenzene finds applications in various fields:

  • Chemistry: It serves as a building block for synthesizing more complex organic molecules.
  • Biology: Used in studies involving enzyme inhibition and protein interactions due to its reactive nature.
  • Industry: Employed in producing specialty chemicals and materials with specific properties.

Interaction Studies of 1000577-92-3

Research on 2-Bromo-1,3-difluoro-5-isothiocyanatobenzene has highlighted its potential in biochemical interactions. The isothiocyanate functionality allows it to engage in covalent bonding with nucleophilic amino acids in proteins, which is crucial for understanding its role in enzyme inhibition and modification of biomolecular functions.

Similar Compounds: Comparison with Other CompoundsSimilar Compounds
  • 2-Bromo-1,3-difluoro-5-iodobenzene: Similar structure but contains iodine instead of the isothiocyanate group.
  • 2-Bromo-1,3-difluorobenzene: Lacks the isothiocyanate group, making it less reactive than 2-Bromo-1,3-difluoro-5-isothiocyanatobenzene.
  • 1-Bromo-2,6-difluorobenzene: An isomer with different substitution patterns that influences its chemical behavior.
Uniqueness

The uniqueness of 2-Bromo-1,3-difluoro-5-isothiocyanatobenzene lies in its combination of both bromine and isothiocyanate groups. This combination not only enhances its reactivity but also expands its potential applications in research and industry compared to similar compounds that lack one or both functional groups.

Biological Activity of 1000577-92-3

2-Bromo-1,3-difluoro-5-isothiocyanatobenzene exhibits significant biological activity due to its reactive isothiocyanate group. This reactivity allows it to form covalent bonds with nucleophilic sites in proteins and other biomolecules, which can lead to enzyme inhibition or modification of protein functions. Such properties make it valuable for studies related to enzyme activity and protein labeling.

Retrosynthesis analysis of 1000577-92-3

  • Route#1

    Cas:203302-95-8
    Cas:1000577-92-3