5-Nitrobenzo[d]isoxazol-3-ol

Base Information

• Chemical Name: 5-Nitrobenzo[d]isoxazol-3-ol
• CAS No.: 36238-80-9
• Molecular Formula: C7H4N2O4
• Molecular Weight: 180.11800
• Hs Code.: 2934999090
• ChEMBL ID: CHEMBL472830
• DSSTox Substance ID: DTXSID10503618
• Mol file: 36238-80-9.mol

Synonyms:5-Nitrobenzo[d]isoxazol-3-ol;36238-80-9;5-nitro-1,2-benzoxazol-3-one;5-nitro-1,2-benzoxazol-3-ol;1,2-Benzisoxazol-3(2H)-one, 5-nitro-;5-Nitrobenzisoxazol-3(2H)-one;CHEMBL472830;SCHEMBL6588863;BDBM23172;DTXSID10503618;5-Nitro-1,2-benzisoxazol-3-ol;NPKARQNMFDJQQO-UHFFFAOYSA-N;MFCD09842494;5-Nitro-1,2-benzoxazol-3(2H)-one;AKOS006311386;AKOS016007063;Benzo[d]isoxazol-3-ol Derivative, 3e;AC-27119;SY280803;CS-0451693;FT-0704299;A913657

Chemical Property of 5-Nitrobenzo[d]isoxazol-3-ol

Chemical Property:

• Melting Point: 178 °C
• PKA: 12.43±0.20(Predicted)
• PSA: 92.08000
• Density: 1.580±0.06 g/cm3(Predicted)
• LogP: 1.96480
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 180.01710661
• Heavy Atom Count: 13
• Complexity: 249

Purity/Quality:

97% ^*data from raw suppliers

5-Nitrobenzo[d]isoxazol-3-ol 95+% ^*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-])C(=O)NO2

Technology Process of 5-Nitrobenzo[d]isoxazol-3-ol

There total 9 articles about 5-Nitrobenzo[d]isoxazol-3-ol 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: 80.0%

2-hydroxy-5-nitro-benzenecarbohydroxamic acid (61494-42-6) → 5-Nitro-3-hydroxy-1,2-benzisoxazol (36238-80-9)

Guidance literature:

With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20 ℃; for 0.533333h; Inert atmosphere;

DOI:10.1016/j.tetlet.2016.10.045

Reference yield: 72.0%

3-hydroxybenzisoxazole (21725-69-9) → 5-Nitro-3-hydroxy-1,2-benzisoxazol (36238-80-9)

Guidance literature:

With sulfuric acid; nitric acid;

Reference yield: 29.0%

2-hydroxy-5-nitro-benzenecarbohydroxamic acid (61494-42-6) → 5-nitro-1,2-benzoxazol-3-one (36238-80-9)

Guidance literature:

With 1,1'-carbonyldiimidazole; In tetrahydrofuran; Reflux;

upstream raw materials:

3-hydroxybenzisoxazole

2-hydroxy-5-nitro-benzenecarbohydroxamic acid

5-nitrosalicylic acid

methyl 2-hydroxy-5-nitrobenzoate

Downstream raw materials:

3-Chlor-5-nitro-1,2-benzisoxazol

3-Hydroxy-5-amino-1,2-benzisoxazol

3-Hydroxy-5-(4'-dimethylamino-phenylazo)-1,2-benzisoxazol