5-Nitro-3-carboxybenzisoxazole

Base Information

• Chemical Name: 5-Nitro-3-carboxybenzisoxazole
• CAS No.: 28691-51-2
• Molecular Formula: C8H4 N2 O5
• Molecular Weight: 208.13
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00182850
• Nikkaji Number: J1.382.567J,J598.436J
• Wikidata: Q83053552
• Mol file: 28691-51-2.mol

Synonyms:5-nitro-3-carboxybenzisoxazole

Chemical Property of 5-Nitro-3-carboxybenzisoxazole

Chemical Property:

• Vapor Pressure: 3.4E-10mmHg at 25°C
• Melting Point: 149-152 °C(Solv: benzene (71-43-2))
• Boiling Point: 484.4°Cat760mmHg
• PKA: 1.80±0.30(Predicted)
• Flash Point: 246.8°C
• PSA: 109.15000
• Density: 1.679g/cm³
• LogP: 1.95740
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 208.01202123
• Heavy Atom Count: 15
• Complexity: 289

Purity/Quality:

97% ^*data from raw suppliers

5-Nitrobenzo[d]isoxazole-3-carboxylicacid 97% ^*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(=NO2)C(=O)O

Technology Process of 5-Nitro-3-carboxybenzisoxazole

There total 4 articles about 5-Nitro-3-carboxybenzisoxazole 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:

hydroxyimino-(2-nitro-phenyl)-acetic acid ethyl ester (57764-48-4) → 3-carboxy-5-nitro-1,2-benzisoxazole (28691-51-2)

Guidance literature:

Multi-step reaction with 3 steps

1: NaH / bis-(2-methoxy-ethyl) ether

2: H₂SO₄

3: HNO₃, H₂SO₄

With sulfuric acid; nitric acid; sodium hydride; In diethylene glycol dimethyl ether;

DOI:10.1021/ja00858a017

Reference yield:

benzisoxazole-3-carboxylic acid (28691-47-6) → 3-carboxy-5-nitro-1,2-benzisoxazole (28691-51-2)

Guidance literature:

With sulfuric acid; nitric acid;

DOI:10.1021/ja00858a017

Reference yield:

ethyl 1,2-benzisoxazole-3-carboxylate (57764-49-5) → 3-carboxy-5-nitro-1,2-benzisoxazole (28691-51-2)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂SO₄

2: HNO₃, H₂SO₄

With sulfuric acid; nitric acid;

DOI:10.1021/ja00858a017

upstream raw materials:

benzisoxazole-3-carboxylic acid

hydroxyimino-(2-nitro-phenyl)-acetic acid ethyl ester

ethyl 1,2-benzisoxazole-3-carboxylate

Downstream raw materials:

carbon dioxide

5-nitro-2-hydroxybenzonitrile