5-Nitrobenzoxazole

Base Information

• Chemical Name: 5-Nitrobenzoxazole
• CAS No.: 70886-33-8
• Molecular Formula: C7H4 N2 O3
• Molecular Weight: 164.12
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30363251
• Wikidata: Q82146856
• Mol file: 70886-33-8.mol

Synonyms:5-Nitrobenzoxazole;5-nitro-1,3-benzoxazole;70886-33-8;5-nitrobenzo[d]oxazole;Benzoxazole, 5-nitro-;MFCD01359855;Oprea1_258624;SCHEMBL1607997;DTXSID30363251;VCA88633;AKOS005070820;AB09091;AM804261;SY018754;CS-0097775;FT-0680535;EN300-254397;6X-0817;A866529;J-517876

Chemical Property of 5-Nitrobenzoxazole

Chemical Property:

• Vapor Pressure: 0.0029mmHg at 25°C
• Melting Point: 127-129°
• Boiling Point: 294.2°C at 760 mmHg
• PKA: -5.69±0.10(Predicted)
• Flash Point: 131.7°C
• PSA: 71.85000
• Density: 1.473g/cm³
• LogP: 2.25920
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 164.02219199
• Heavy Atom Count: 12
• Complexity: 192

Purity/Quality:

99%, ^*data from raw suppliers

5-Nitro-1,3-benzoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])N=CO2
• Uses: 5-Nitrobenzoxazole is a useful reactant for copper-catalyzed direct carboxylation of C-H bonds in benzoxazoles and related compounds with carbon dioxide.

Technology Process of 5-Nitrobenzoxazole

There total 6 articles about 5-Nitrobenzoxazole 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: 98.0%

→ 5-nitro-benzooxazole (70886-33-8)

Guidance literature:

With caesium carbonate; In water; for 0.166667h; Microwave irradiation;

Reference yield: 95.0%

orthoformic acid triethyl ester (122-51-0) + 2-hydroxy-5-nitroaniline (99-57-0) → 5-nitro-benzooxazole (70886-33-8)

Guidance literature:

at 160 ℃; for 4h;

DOI:10.1002/anie.201104735

Reference yield: 83.0%

2-hydroxy-5-nitroaniline (99-57-0) + trimethyl orthoformate (149-73-5) → 5-nitro-benzooxazole (70886-33-8)

Guidance literature:

for 12h; Reflux;

upstream raw materials:

benzoxazole

N-(2-hydroxy-5-nitrophenyl)formamide

2-hydroxy-5-nitroaniline

orthoformic acid triethyl ester

Downstream raw materials:

N-(2-hydroxy-5-nitrophenyl)formamide

5-nitro-2-hydroxybenzonitrile

C₇H₃BrN₂O₃

3-(4'-Methyl)phenyl-5-nitro-benzisoxazole

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