2-Ethyl-6-nitro-1,3-benzoxazole

Base Information

• Chemical Name: 2-Ethyl-6-nitro-1,3-benzoxazole
• CAS No.: 13243-39-5
• Molecular Formula: C₉H₈N₂O₃
• Molecular Weight: 192.174
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60377028
• Wikidata: Q82166044
• Mol file: 13243-39-5.mol

Synonyms:2-ethyl-6-nitro-1,3-benzoxazole;13243-39-5;2-ethyl-6-nitrobenzoxazole;2-Ethyl-6-nitrobenzo[d]oxazole;MFCD03791183;DTXSID60377028;AC3822;AKOS005070131;SY018721;FT-0755650;1W-0916;A888294;J-509325

Chemical Property of 2-Ethyl-6-nitro-1,3-benzoxazole

Chemical Property:

• PSA: 71.85000
• LogP: 2.82160
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 192.05349212
• Heavy Atom Count: 14
• Complexity: 229

Purity/Quality:

99%, ^*data from raw suppliers

2-Ethyl-6-nitro-1,3-benzoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=NC2=C(O1)C=C(C=C2)[N+](=O)[O-]

Technology Process of 2-Ethyl-6-nitro-1,3-benzoxazole

There total 2 articles about 2-Ethyl-6-nitro-1,3-benzoxazole 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: 44.0%

Triethyl orthopropionate (115-80-0) + 5-Nitro-2-aminophenol (121-88-0) → 2-ethyl-6-nitrobenzoxazole (13243-39-5)

Guidance literature:

at 100 ℃; for 2h;

DOI:10.1021/ja3083494

Reference yield:

4-nitrophenyl azide (1516-60-5) + propionic acid (802294-64-0,79-09-4) → 2-ethyl-6-nitrobenzoxazole (13243-39-5)

Guidance literature:

With PPA; at 140 - 145 ℃;

DOI:10.1039/j39660001980

Reference yield: 88.0%

2-ethyl-6-nitrobenzoxazole (13243-39-5) → C9H10N2O

Guidance literature:

With Triethoxysilane; C₂₂H₂₇ClFeNO₃; In acetonitrile; at 80 ℃; for 6h; chemoselective reaction;

DOI:10.1039/c5sc04471e

upstream raw materials:

4-nitrophenyl azide

propionic acid

Triethyl orthopropionate

5-Nitro-2-aminophenol

Downstream raw materials:

methyl 2-methylene-4-(6-nitrobenzo[d]oxazol-2-yl)-3-(4-nitrophenyl)pentanoate

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