957065-96-2

Basic information

• Product Name: 2-(3-Bromophenyl)-5-(tert-butyl)-1,3,4-oxadiazole
• Synonyms: 2-(3-Bromophenyl)-5-(tert-butyl)-1,3,4-oxadiazole
• CAS NO: 957065-96-2
• Molecular Formula: C₁₂H₁₃BrN₂O
• Molecular Weight: 281.16
• Product Categories: Azoles;blocks;Bromides
• Mol File: 957065-96-2.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 362.4 °C at 760 mmHg
• Flash Point: 173 °C
• Appearance: /
• Density: 1.359 g/cm³
• Vapor Pressure: 4.05E-05mmHg at 25°C
• Refractive Index: 1.545
• Storage Temp.: 2-8°C
• CAS DataBase Reference: 2-(3-Bromophenyl)-5-(tert-butyl)-1,3,4-oxadiazole(CAS DataBase Reference)
• NIST Chemistry Reference: 2-(3-Bromophenyl)-5-(tert-butyl)-1,3,4-oxadiazole(957065-96-2)
• EPA Substance Registry System: 2-(3-Bromophenyl)-5-(tert-butyl)-1,3,4-oxadiazole(957065-96-2)

Safety Data

• Hazard Codes: Xi
• Hazardous Substances Data: 957065-96-2(Hazardous Substances Data)

Usage

General Description

2-(3-Bromophenyl)-5-(tert-butyl)-1,3,4-oxadiazole is a chemical compound with the molecular formula C12H13BrN2O. It is a heterocyclic organic compound containing an oxadiazole ring and a bromophenyl group. 2-(3-Bromophenyl)-5-(tert-butyl)-1,3,4-oxadiazole is commonly used in organic synthesis and medicinal chemistry due to its potential biological activities. It has been studied for its potential anti-inflammatory, antioxidant, and anticancer properties. Additionally, it has been investigated for its role in quenching fluorescence and as a building block in the design of fluorescent dyes and probes. Overall, 2-(3-Bromophenyl)-5-(tert-butyl)-1,3,4-oxadiazole is a versatile chemical with various potential applications in both research and industry.

InChI:InChI=1/C12H13BrN2O/c1-12(2,3)11-15-14-10(16-11)8-5-4-6-9(13)7-8/h4-7H,1-3H3

Upstream product

• 39115-96-3 3-bromo-benzoic acid hydrazide 
• 3282-30-2 pivaloyl chloride 
• 6952-59-6 3-cyanobromobenzene 
• 3440-99-1 5-(3-bromo-phenyl)-1H-tetrazole 

Downstream Products

• 1334124-89-8 tOXD-mTP 

Relevant articles and documents

Benchmarking of Density Functionals for the Description of Optical Properties of Newly Synthesized π-Conjugated TADF Blue Emitters

Computational modeling of the optical characteristics of organic molecules with potential for thermally activated delayed fluorescence (TADF) may assist markedly the development of more efficient emitting materials for organic light-emitting diodes. Recent theoretical studies in this area employ mostly methods from density functional theory (DFT). In order to obtain accurate predictions within this approach, the choice of a proper functional is crucial. In the current study, we focus on testing the performance of a set of DFT functionals for estimation of the excitation and emission energy and the excited singlet-triplet energy gap of three newly synthesized compounds with capacity for TADF. The emitters are designed specifically to enable charge transfer by π-electron conjugation, at the same time possessing high-energy excited triplet states. The functionals chosen for testing are from various groups ranging from gradient-corrected through global hybrids to range-separated ones. The results show that the monitored optical properties are especially sensitive to how the long-range part of the exchange energy is treated within the functional. The accurate functional should also be able to provide well balanced distribution of the π-electrons among the molecular fragments. Global hybrids with moderate (less than 0.4) share of exact exchange (B3LYP, PBE0) and the meta-GGA HSE06 are outlined as the best performing methods for the systems under study. They can predict all important optical parameters correctly, both qualitatively and quantitatively.