891-43-0

Basic information

• Product Name: 5-nitro-2-phenyl-1,3-benzoxazole
• Synonyms: 5-nitro-2-phenyl-1,3-benzoxazole
• CAS NO: 891-43-0
• Molecular Formula: C₁₃H₈N₂O₃
• Molecular Weight: 240.21422
• Mol File: 891-43-0.mol
• Article Data: 46

Chemical Properties

• Melting Point: 177 °C
• Boiling Point: 379.8±15.0 °C(Predicted)
• Appearance: /
• Density: 1.359±0.06 g/cm3(Predicted)
• PKA: -5.71±0.10(Predicted)
• CAS DataBase Reference: 5-nitro-2-phenyl-1,3-benzoxazole(CAS DataBase Reference)
• NIST Chemistry Reference: 5-nitro-2-phenyl-1,3-benzoxazole(891-43-0)
• EPA Substance Registry System: 5-nitro-2-phenyl-1,3-benzoxazole(891-43-0)

Safety Data

• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26
• WGK Germany: 3
• Hazardous Substances Data: 891-43-0(Hazardous Substances Data)

Usage

General Description

5-Nitro-2-phenyl-1,3-benzoxazole is a chemical compound with the molecular formula C13H8N2O3. It is a nitro-substituted benzoxazole derivative, which is commonly used in the pharmaceutical industry as an intermediate for manufacturing various drugs and pharmaceutical products. 5-nitro-2-phenyl-1,3-benzoxazole is known for its potential pharmacological activities, including antimicrobial and anticancer properties. Its unique chemical structure makes it a valuable candidate for medicinal chemistry research and drug development. Additionally, 5-nitro-2-phenyl-1,3-benzoxazole is also used in organic synthesis and as a fluorescent probe in bioimaging applications. Due to its versatile properties and applications, this compound has garnered interest in various scientific and industrial fields.

Upstream product

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• 100-52-7 benzaldehyde 
• 70886-33-8 5-nitro-benzooxazole 
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• 737765-82-1 N-(2-bromo-5-nitrophenyl)benzamide 
• 65-85-0 benzoic acid 
• 98-09-9 benzenesulfonyl chloride 

Downstream Products

• 169170-97-2 (5-nitro-2-phenyl-benzoxazol-4-yl)acetonitrile 
• 41373-37-9 5-amino-2-phenyl-1,3-benzoxazole 
• 118383-48-5 methyl 3-(2-phenylbenzoxazol-5-yl)-2-chloropropionate 
• 118383-49-6 2-Imino-5-(2-phenyl-benzooxazol-5-ylmethyl)-thiazolidin-4-one 
• 1024529-54-1 2-(2,4-dichlorophenoxy)-N-(2-phenylbenzo[d]oxazol-5-yl)propanamide 
• 33832-28-9 N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide 

Relevant articles and documents

Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 1H NMR and UV) investigations of 5-nitro-2-phenylbenzoxazole

The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of 5-nitro-2-phenylbenzoxazole have been investigated experimentally and theoretically. The energy and oscillator strength calculated by Time Dependent Density Functional Theory results almost compliments with experimental findings. Gauge-including atomic orbital 1H-NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer with in the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. molecular electrostatic potential was performed by the DFT method and the infrared intensities and Raman activities are also been reported. Fist hyperpolarizability is calculated in order to find its role in nonlinear optics. Antimicrobial properties indicated that the title compound possessed a broad spectrum activity against the tested Gram-positive, Gram-negative bacteria.

Pd/Cu-Catalyzed C-H/C-H Cross Coupling of (Hetero)Arenes with Azoles through Arylsulfonium Intermediates

A highly efficient method for the selective formal C-H/C-H cross-coupling of azoles and (hetero)arenes was established through arylsulfonium intermediates under transition-metal catalysis, which produced a variety of 2-(hetero)aryl azoles in good to excellent yields. Advantages of the reaction included mildness, a good functional group tolerance, a wide range of substrates, a high regio- and chemoselectivity, one-pot procedures, and the late-stage functionalization of complex molecules without the use of oxidants, offering a promising strategy for the transition-metal-catalyzed C-H arylation of azoles.

Method used for rapid preparation of benzo-heterocycle compound with physical grinding under solvent-free room temperature conditions

The invention discloses a method used for rapid preparation of benzo-heterocycle compound with physical grinding under solvent-free room temperature conditions. According to the method, glacial aceticacid is taken as a catalyst; at solvent-free room temperature conditions, physical grinding is adopted, reaction of 2-substituted arylamines (2-mercapto arylamine, 2-aminophenol, and o-phenylenediamine) and aromatic aldehydes is carried out using physical grinding. The method is friendly to the environment, is simple in operation, is safe, is low in cost, and is high in efficiency. Compared withthe prior art, the advantages are that: the method is suitable for a large amount of functional groups, yield is high, less by-product is generated, operation is simple, the method is safe, cost is low, and the method is friendly to the environment.