structure of 2-(3-Bromophenyl)-1,3-benzoxazole

2-(3-Bromophenyl)-1,3-benzoxazole

CAS No.: 99586-31-9
M. Wt: 274.11300
M. Fa: C13H8BrNO
InChI Key: KHEXVASQRAJENK-UHFFFAOYSA-N
Appearance: White Solid

Names and Identifiers of 2-(3-Bromophenyl)-1,3-benzoxazole

CAS Number

99586-31-9

IUPAC Name

2-(3-bromophenyl)-1,3-benzoxazole

InChI

InChI=1S/C13H8BrNO/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H

InChIKey

KHEXVASQRAJENK-UHFFFAOYSA-N

Canonical SMILES

C1=CC=C2C(=C1)N=C(O2)C3=CC(=CC=C3)Br

Physical and chemical properties of 2-(3-Bromophenyl)-1,3-benzoxazole

Acidity coefficient

0.98±0.10(Predicted)

Boiling Point

349.9±25.0 °C(Predicted)

Density

1.514±0.06 g/cm3(Predicted)

Exact Mass

272.97900

LogP

4.25730

Melting Point

136-138 °C

Molecular Formula

C13H8BrNO

Molecular Weight

274.11300

PSA

26.03000

Storage condition

Sealed in dry,Room Temperature

Applications of 2-(3-Bromophenyl)-1,3-benzoxazole

The applications of 2-(3-Bromophenyl)-1,3-benzoxazole are diverse:

  • Pharmaceuticals: Its derivatives are explored as potential drug candidates due to their biological activities, particularly in antimicrobial and anticancer therapies.
  • Material Science: The compound may also find applications in materials science as a component in organic electronics or photonic devices due to its electronic properties.
  • Chemical Intermediates: It serves as an intermediate in the synthesis of other complex organic molecules, contributing to various chemical industries.

Interaction Studies of 2-(3-Bromophenyl)-1,3-benzoxazole

Interaction studies involving 2-(3-Bromophenyl)-1,3-benzoxazole focus on its binding affinity with biological targets. Molecular docking studies have been conducted to predict how this compound interacts with specific proteins or enzymes relevant to its antimicrobial and anticancer activities. These studies help elucidate the mechanism of action and guide further modifications for enhanced efficacy.

Biological Activity of 2-(3-Bromophenyl)-1,3-benzoxazole

Research indicates that 2-(3-Bromophenyl)-1,3-benzoxazole and its derivatives exhibit various biological activities. These include:

  • Antimicrobial properties: Studies have shown that benzoxazole derivatives possess significant antibacterial and antifungal activities. For instance, modifications of benzoxazole compounds have been investigated for their potential as antimicrobial agents.
  • Antitumor activity: Some derivatives have been evaluated for their ability to inhibit tumor growth, showcasing potential in cancer therapy.
  • Neuroprotective effects: Certain studies suggest that benzoxazole derivatives may offer neuroprotective benefits, making them candidates for treating neurodegenerative diseases.

Physical sample testing spectrum (NMR) of 2-(3-Bromophenyl)-1,3-benzoxazole

Physical sample testing spectrum (NMR) of 2-(3-Bromophenyl)-1,3-benzoxazole

Retrosynthesis analysis of 2-(3-Bromophenyl)-1,3-benzoxazole

  • Route#1

    Cas:591-17-3
    Cas:95-55-6
    Cas:99586-31-9
  • Route#2

    Cas:3132-99-8
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  • Route#3

    Cas:585-76-2
    Cas:95-55-6
    Cas:99586-31-9