structure of 3-Bromo-4-iodobenzonitrile

3-Bromo-4-iodobenzonitrile

CAS No.: 1000577-94-5
M. Wt: 307.91400
M. Fa: C7H3BrIN
InChI Key: COMRZEYMBSUAGN-UHFFFAOYSA-N
Appearance: Yellow Solid

Names and Identifiers of 3-Bromo-4-iodobenzonitrile

CAS Number

1000577-94-5

EC Number

816-261-6

MDL Number

MFCD09800817

IUPAC Name

3-bromo-4-iodobenzonitrile

InChI

InChI=1S/C7H3BrIN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H

InChIKey

COMRZEYMBSUAGN-UHFFFAOYSA-N

Canonical SMILES

C1=CC(=C(C=C1C#N)Br)I

UNSPSC Code

12352100

Physical and chemical properties of 3-Bromo-4-iodobenzonitrile

Boiling Point

308.3±27.0°C at 760 mmHg

Density

2.31±0.1 g/cm3(Predicted)

Exact Mass

306.84900

LogP

2.92538

Melting Point

139-140 °C(Solv: ethanol (64-17-5))

Molecular Formula

C7H3BrIN

Molecular Weight

307.91400

PSA

23.79000

Storage condition

2-8°C(protect from light)

Safety Information of 3-Bromo-4-iodobenzonitrile

Pictograms

Signal Word

 Warning

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

Applications of 3-Bromo-4-iodobenzonitrile

3-Bromo-4-iodobenzonitrile has various applications in:

  • Organic Synthesis: It serves as an intermediate in the synthesis of pharmaceuticals and agrochemicals.
  • Material Science: Used in the development of new materials with specific electronic or optical properties.
  • Biological Research: As a tool for studying enzyme inhibition and metabolic pathways due to its interaction with cytochrome P450 enzymes.

Interaction Studies of 3-Bromo-4-iodobenzonitrile

Interaction studies involving 3-Bromo-4-iodobenzonitrile have highlighted its role as a substrate for various enzymes. Its inhibitory effects on cytochrome P450 enzymes (especially CYP1A2 and CYP2C9) indicate that it may affect the metabolism of co-administered drugs, which is crucial for understanding drug-drug interactions in pharmacotherapy.

Biological Activity of 3-Bromo-4-iodobenzonitrile

3-Bromo-4-iodobenzonitrile exhibits significant biological activity, particularly as an inhibitor of certain cytochrome P450 enzymes. Specifically, it has been identified as an inhibitor of CYP1A2 and CYP2C9, which are important for drug metabolism. These properties suggest potential applications in pharmacology and toxicology, particularly in studies involving drug interactions and metabolic pathways.

Physical sample testing spectrum (NMR) of 3-Bromo-4-iodobenzonitrile

Physical sample testing spectrum (NMR) of 3-Bromo-4-iodobenzonitrile

Retrosynthesis analysis of 3-Bromo-4-iodobenzonitrile

  • Route#1

    Cas:873-74-5
    Cas:1000577-94-5

  • Route#2

    Cas:50397-74-5
    Cas:1000577-94-5