Benzoxazole, 2-(4-nitrophenyl)-

Base Information

• Chemical Name: Benzoxazole, 2-(4-nitrophenyl)-
• CAS No.: 840-58-4
• Molecular Formula: C13H8N2O3
• Molecular Weight: 240.218
• Hs Code.: 2934999090
• NSC Number: 702048
• DSSTox Substance ID: DTXSID4061202
• Nikkaji Number: J421.536B
• Wikidata: Q81989361
• ChEMBL ID: CHEMBL1965818
• Mol file: 840-58-4.mol

Synonyms:Benzoxazole, 2-(4-nitrophenyl)-;840-58-4;2-(4-Nitro-phenyl)-benzooxazole;2-(4-Nitrophenyl)benzoxazole;2-(4-nitrophenyl)benzo[d]oxazole;R 673;CHEMBL1965818;Benzoxazole, 2-(p-nitrophenyl)-;Cambridge id 5233544;Oprea1_482358;Oprea1_641073;2-(p-nitrophenyl)benzoxazole;SCHEMBL2246922;2-(4-nitrophenyl)-benzooxazole;DTXSID4061202;BDBM50541107;NSC702048;AKOS000635168;AKOS015964650;NSC-702048;AC-20987;LS-42211;NCI60_036569

Chemical Property of Benzoxazole, 2-(4-nitrophenyl)-

Chemical Property:

• Vapor Pressure: 1.28E-05mmHg at 25°C
• Melting Point: 260 °C(Solv: chloroform (67-66-3))
• Boiling Point: 379.4°C at 760 mmHg
• PKA: 0.55±0.10(Predicted)
• Flash Point: 183.2°C
• PSA: 71.85000
• Density: 1.359g/cm³
• LogP: 3.92620
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 240.05349212
• Heavy Atom Count: 18
• Complexity: 310

Purity/Quality:

99% ^*data from raw suppliers

R-673 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

Technology Process of Benzoxazole, 2-(4-nitrophenyl)-

There total 42 articles about Benzoxazole, 2-(4-nitrophenyl)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

4-nitrobenzaldehdye (555-16-8) + 2-amino-phenol (95-55-6) → 2(4-nitrophenyl)benzoxazole (840-58-4)

Guidance literature:

With ISO-PECH polyamine catalyst; In methanol; at 20 ℃; for 0.0333333h; Green chemistry;

DOI:10.1002/jhet.4046

Reference yield: 95.0%

2-amino-phenol (95-55-6) + 4-nitro-benzoic acid (62-23-7) → 2(4-nitrophenyl)benzoxazole (840-58-4)

Guidance literature:

With potassium carbonate; N-ethyl-N,N-diisopropylamine; (bis-(2-methoxyethyl)amino)sulfur trufluoride; In dichloromethane; at 0 ℃;

DOI:10.1016/j.tetlet.2006.07.032

Reference yield: 94.0%

benzoxazole (273-53-0,29791-96-6) + p-nitrobenzene iodide (636-98-6) → 2(4-nitrophenyl)benzoxazole (840-58-4)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 100 ℃; for 4h; Green chemistry;

DOI:10.1016/j.tetlet.2014.12.069

upstream raw materials:

2-(4-nitro-benzylidenamino)-phenol

4-nitrobenzaldehdye

2-amino-phenol

4-nitrobenzonitrile

Downstream raw materials:

4-(benzo[d]oxazol-2-yl)aniline

-(4′-azidophenyl)benzoxazole

Refernces

• 1、 Kalhor, Mehdi,Zarnegar, Zohre. "1-Methylimidazolium ionic liquid supported on Ni@zeolite-Y: fabrication and performance as a novel multi-functional nanocatalyst for one-pot synthesis of 2-aminothiazoles and 2-aryl benzimidazoles". . p. 519 - 540. Retrieved 2021/12/03.
• 2、 Datta, Arup. "Dowex 50W: A green mild reusable catalyst for the synthesis of 2-aryl benzoxazole derivatives in aqueous medium". . p. 341 - 347. Retrieved 2021/05/19.