2-Ethynyl-1-fluoro-4-nitrobenzene

Base Information

• Chemical Name: 2-Ethynyl-1-fluoro-4-nitrobenzene
• CAS No.: 343866-99-9
• Molecular Formula: C8H4FNO2
• Molecular Weight: 165.124
• DSSTox Substance ID: DTXSID70506903
• Wikidata: Q82362872
• Mol file: 343866-99-9.mol

Synonyms:2-ETHYNYL-1-FLUORO-4-NITROBENZENE;343866-99-9;2-ETHYNYL-1-FLUORO-4-NITRO-BENZENE;MFCD08703483;SCHEMBL4645678;2-Fluoro-5-nitrophenylacetylene;DTXSID70506903;MUUOIQZAFWYPBG-UHFFFAOYSA-N;AKOS006289529;DS-15762;SY116599;CS-0158570;FT-0768771;A24350;EN300-1853681

Chemical Property of 2-Ethynyl-1-fluoro-4-nitrobenzene

Chemical Property:

• Vapor Pressure: 0.052mmHg at 25°C
• Boiling Point: 242.766oC at 760 mmHg
• Flash Point: 100.622oC
• PSA: 45.82000
• Density: 1.326g/cm3
• LogP: 2.23840
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.02260653
• Heavy Atom Count: 12
• Complexity: 227

Purity/Quality:

98% ^*data from raw suppliers

2-Ethynyl-1-fluoro-4-nitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1=C(C=CC(=C1)[N+](=O)[O-])F

Technology Process of 2-Ethynyl-1-fluoro-4-nitrobenzene

There total 1 articles about 2-Ethynyl-1-fluoro-4-nitrobenzene 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:

2-fluoro-5-nitro-1-<(trimethylsilyl)ethynyl>benzene (77123-61-6) → 2-ethynyl-1-fluoro-4-nitrobenzene (343866-99-9)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; for 0.166667h;

Reference yield: 91.0%

2-ethynyl-1-fluoro-4-nitrobenzene (343866-99-9) + chloroformic acid ethyl ester (541-41-3) → ethyl 3-(2-fluoro-5-nitrophenyl)propiolate

Guidance literature:

2-ethynyl-1-fluoro-4-nitrobenzene; With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃; for 1h; Inert atmosphere;

chloroformic acid ethyl ester; In tetrahydrofuran; at -78 ℃; for 2h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.1c00047

Reference yield:

2-ethynyl-1-fluoro-4-nitrobenzene (343866-99-9) → 1-fluoro-4-nitro-2-vinylbenzene (1021389-54-7)

Guidance literature:

With hydrogen; 5% Pd-BaSO4; In ethanol; for 1.5h; under 760.051 Torr;

upstream raw materials:

2-fluoro-5-nitro-1-<(trimethylsilyl)ethynyl>benzene

Downstream raw materials:

1-fluoro-4-nitro-2-vinylbenzene

3-ethynyl-4-fluoroaniline

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