2-Nitrobenzofuran

Base Information

• Chemical Name: 2-Nitrobenzofuran
• CAS No.: 33094-66-5
• Molecular Formula: C8H5 N O3
• Molecular Weight: 163.133
• Hs Code.: 2932999099
• NSC Number: 170697
• DSSTox Substance ID: DTXSID80186750
• Nikkaji Number: J76.299G
• Wikidata: Q83058126
• ChEMBL ID: CHEMBL7438
• Mol file: 33094-66-5.mol

Synonyms:2-nitrobenzofuran

Chemical Property of 2-Nitrobenzofuran

Chemical Property:

• Vapor Pressure: 0.01mmHg at 25°C
• Melting Point: 134°C
• Refractive Index: 1.5160 (estimate)
• Boiling Point: 273.1°Cat760mmHg
• Flash Point: 119°C
• PSA: 58.96000
• Density: 1.38g/cm³
• LogP: 2.86420
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 163.026943022
• Heavy Atom Count: 12
• Complexity: 189

Purity/Quality:

97% ^*data from raw suppliers

2-Nitrobenzofuran 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=C(O2)[N+](=O)[O-]

Technology Process of 2-Nitrobenzofuran

There total 3 articles about 2-Nitrobenzofuran 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: 33.0%

Benzofuran-2-carboxylic acid (496-41-3) → 2-nitro-benzofuran (33094-66-5) + 6-nitro-1-benzofuran-2-carboxylic acid (64209-68-3) + 5-nitrobenzofuran-2-carboxylic acid (10242-12-3)

Guidance literature:

With nitric acid; tin(IV) chloride; In dichloromethane; at 0 ℃; for 2h;

Reference yield: 2.0%

1-(benzo[b]furan-2-yl)ethanone (1646-26-0) → 2-nitro-benzofuran (33094-66-5) + 1-(6-nitrobenzofuran-2-yl)ethan-1-one (36739-81-8) + 2-acetyl-5-nitrobenzofuran (23136-39-2) + 1-(4-Nitro-benzofuran-2-yl)-ethanone (69603-98-1)

Guidance literature:

With nitric acid; tin(IV) chloride; In dichloromethane; at 0 ℃; for 4h;

Reference yield:

1-benzofurane (271-89-6) + dinitrogen tetraoxide (10544-72-6) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 3-nitrobenzofuran (75420-78-9) + 2-nitro-benzofuran (33094-66-5) + salicylic acid (69-72-7,25496-36-0,8052-31-1)

Guidance literature:

upstream raw materials:

1-(benzo[b]furan-2-yl)ethanone

Benzofuran-2-carboxylic acid

1-benzofurane

dinitrogen tetraoxide

Downstream raw materials:

salicylic acid

2-Hydroxyphenylacetic acid

3-cyclohex-2-enyl-2-nitro-benzofuran

2-hydroxydibenzofuran

Refernces

Strategies towards potent trypanocidal drugs: Application of Rh-catalyzed [2?+?2?+?2] cycloadditions, sulfonyl phthalide annulation and nitroalkene reactions for the synthesis of substituted quinones and their evaluation against Trypanosoma cruzi

10.1016/j.bmc.2020.115565

The research focuses on the development of potent trypanocidal drugs to combat Chagas disease, caused by the parasite Trypanosoma cruzi. The study employs Rhodium-catalyzed [2+2+2] cycloadditions, sulfonyl phthalide annulation, and nitroalkene reactions for the synthesis of 56 quinone-based compounds. These compounds were evaluated for their activity against T. cruzi, with the aim of identifying new lead compounds with potent trypanocidal activity. The experiments involved the use of various reactants, including 1,6-diynes, benzoquinones, sulfonyl phthalide, 2-nitrobenzofurans, and α-bromonitroalkenes, among others. The synthesized compounds were analyzed using techniques such as NMR, IR, HRMS, and X-ray crystallography to confirm their structures, and their trypanocidal activity was assessed through incubation with T. cruzi parasites under specific conditions, with the IC50 values determining the concentration required for 50% parasite lysis. Additionally, cytotoxicity assays on mammalian cells were conducted to evaluate the selectivity index of the compounds.

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