5,6-dinitro-3H-1,3-benzoxazol-2-one

Base Information

• Chemical Name: 5,6-dinitro-3H-1,3-benzoxazol-2-one
• CAS No.: 33124-31-1
• Molecular Formula: C₇H₃N₃O₆
• Molecular Weight: 225.117
• NSC Number: 74520
• DSSTox Substance ID: DTXSID80291257
• Wikidata: Q82029149

Synonyms:5,6-dinitro-3H-1,3-benzoxazol-2-one;33124-31-1;NSC74520;DTXSID80291257;2-Benzoxazolinone, 5,6-dinitro-;NSC-74520

Chemical Property of 5,6-dinitro-3H-1,3-benzoxazol-2-one

Chemical Property:

• Density: 1.789g/cm³
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 225.00218482
• Heavy Atom Count: 16
• Complexity: 347

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])OC(=O)N2

Technology Process of 5,6-dinitro-3H-1,3-benzoxazol-2-one

There total 1 articles about 5,6-dinitro-3H-1,3-benzoxazol-2-one 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:

6-nitro-3H-benzooxazol-2-one (4694-91-1) → 5,6-dinitro-3-benzoxazolin-2-one (33124-31-1)

Guidance literature:

With nitric acid;

DOI:10.1021/ja01540a038

Reference yield: 50.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 5,6-dinitro-3-benzoxazolin-2-one (33124-31-1) + 4-amino-4'-chlorodiphenyl ether (101-79-1) → [4-(4-Chloro-phenoxy)-phenyl]-(5,6-dinitro-benzooxazol-2-yloxymethyl)-amine

Guidance literature:

In methanol; for 0.166667h; Ambient temperature;

Reference yield:

5,6-dinitro-3-benzoxazolin-2-one (33124-31-1) + 2,3,4-tri-O-benzoyl-β-D-ribopyranosyl bromide (13035-44-4,13035-48-8,14206-56-5,14262-83-0,40010-17-1,50271-21-1,58407-63-9,60426-89-3,90365-68-7,108508-31-2,108942-37-6,145374-03-4) → 5,6-Dinitro-3-<1'-(2',3',4'-tri-O-benzoyl-β-D-ribopyranosyl)>-2-benzoxazolon (19231-15-3)

Guidance literature:

Multistep reaction; (i) HgCl₂, EtOH, (ii) /BRN= 98439/;

upstream raw materials:

6-nitro-3H-benzooxazol-2-one

Downstream raw materials:

5,6-Dinitro-3-<1'-(2',3',4'-tri-O-benzoyl-β-D-ribopyranosyl)>-2-benzoxazolon

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