3,4-Difluoronitrobenzene

Base Information

• Chemical Name: 3,4-Difluoronitrobenzene
• CAS No.: 369-34-6
• Molecular Formula: C6H3F2NO2
• Molecular Weight: 159.092
• Hs Code.: 29049090
• European Community (EC) Number: 206-718-2
• UNII: B3RMA758VG
• DSSTox Substance ID: DTXSID00190379
• Nikkaji Number: J135.066H
• Wikidata: Q72463510
• Mol file: 369-34-6.mol

Synonyms:3,4-Difluoronitrobenzene;369-34-6;1,2-Difluoro-4-nitrobenzene;Benzene, 1,2-difluoro-4-nitro-;1,2-difluoro-4-nitro-benzene;3,4-difluoro-1-nitrobenzene;BRN 1944996;EINECS 206-718-2;1-Nitro-3,4-difluorobenzene;MFCD00007198;3,4-Difluoro nitrobenzene;3,4-difluornitrobenzene;3.4-difluoronitrobenzene;3, 4-difluoronitrobenzene;3,4-difluoro-nitrobenzene;3,4- Difluoronitrobenzene;3, 4-difluoro nitrobenzene;3,4-difluoro-nitro benzene;3,4-difluoro-nitro-benzene;B3RMA758VG;SCHEMBL85604;3,4-difluoro-1-nitro-benzene;3,4-Difluoronitrobenzene, 99%;RUBQQRMAWLSCCJ-UHFFFAOYSA-;DTXSID00190379;AKOS005258669;AKOS015888122;CS-W016188;PB47436;AC-10117;AS-14509;LS-29842;A6350;AM20040304;D1926;FT-0601467;EN300-36083;P16484;W-106578;Z362626586

Chemical Property of 3,4-Difluoronitrobenzene

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.00152mmHg at 25°C
• Melting Point: -12 °C
• Refractive Index: n20/D 1.509(lit.)
• Boiling Point: 200 °C at 760 mmHg
• Flash Point: 80.6 °C
• PSA: 45.82000
• Density: 1.45 g/cm³
• LogP: 2.39620
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform, Methanol
• Water Solubility.: insoluble
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 159.01318466
• Heavy Atom Count: 11
• Complexity: 159

Purity/Quality:

98%, ^*data from raw suppliers

3,4-Difluoro-1-nitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36/37/39-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])F)F
• Uses: 3,4-Difluoronitrobenzene was used in the preparation of xanthones and acridones.

Technology Process of 3,4-Difluoronitrobenzene

There total 21 articles about 3,4-Difluoronitrobenzene 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: 98.0%

ortho-difluorobenzene (367-11-3) → 3,4-difluoronitrobenzene (369-34-6)

Guidance literature:

With molecular sieve; nitric acid; acetic anhydride; at 0 ℃; for 3h; other reagent: nitric acid/sulfuric acid;

DOI:10.1021/jo981557o

Reference yield: 94.0%

4,5-difluoro-2-nitrobenzoic acid (20372-63-8) → 3,4-difluoronitrobenzene (369-34-6)

Guidance literature:

With copper; In 1-methyl-pyrrolidin-2-one; at 250 ℃; for 0.5h;

DOI:10.1021/ol1026848

Reference yield: 79.0%

3,4-dichloronitrobenzene (99-54-7) → 3,4-difluoronitrobenzene (369-34-6) + 3-chloro-4-fluoronitrobenzene (350-30-1)

Guidance literature:

With potassium fluoride; tetraphenylphosphonium bromide; at 175 - 195 ℃; for 30h; Yields of byproduct given;

upstream raw materials:

ortho-difluorobenzene

2,4-Dinitrofluorobenzene

1-chloro-2,4-dinitro-benzene

3,4-dichloronitrobenzene

Downstream raw materials:

2-fluoro-4-nitroaniline

3,4-difluoroaniline

4-(1-adamantyloxy)-3-fluoronitrobenzene

3-fluoro-4-(1H-imidazol-1-yl)nitrobenzene

Refernces

Regioselective synthesis of fused oxazepinone scaffolds through one-pot smiles rearrangement tandem reaction

10.1021/co2001058

The research focuses on the regioselective synthesis of fused oxazepinone scaffolds, which are biologically active molecules with potential applications in medicinal chemistry. The researchers utilized a one-pot Smiles rearrangement tandem reaction to achieve this synthesis without the need for transition metal catalysts, offering a greener approach. The experiments involved the reaction of N-substituted salicylamides with various substituted benzenes or pyridines, such as 1,2-difluoro-4-nitrobenzene, to produce fused oxazepinone derivatives. The reactants included N-alkyl and N-aryl salicylamides, and the analyses used to characterize the products comprised nuclear magnetic resonance (NMR) spectroscopy, high-resolution mass spectrometry (HRMS), and in some cases, X-ray crystallography. The study systematically obtained a variety of fused oxazepinone derivatives in moderate to excellent yields, demonstrating the efficacy of the Smiles rearrangement tandem reaction in constructing these heterocyclic compounds.

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