2,3,4,5-Tetrafluoronitrobenzene

Base Information

• Chemical Name: 2,3,4,5-Tetrafluoronitrobenzene
• CAS No.: 5580-79-0
• Molecular Formula: C6HF4NO2
• Molecular Weight: 195.073
• Hs Code.: 29049090
• European Community (EC) Number: 226-972-8
• NSC Number: 96618
• UNII: 3N9SSF4I6Q
• DSSTox Substance ID: DTXSID20204386
• Nikkaji Number: J225.035G
• Wikidata: Q72505198
• Mol file: 5580-79-0.mol

Synonyms:2,3,4,5-Tetrafluoronitrobenzene;5580-79-0;1,2,3,4-Tetrafluoro-5-nitrobenzene;1-nitro-2,3,4,5-tetrafluorobenzene;2,3,4,5-tetrafluoro-1-nitrobenzene;3N9SSF4I6Q;Benzene, 1,2,3,4-tetrafluoro-5-nitro-;EINECS 226-972-8;2,3,4,5-(tetrafluoro)nitrobenzene;NSC-96618;NSC96618;5-Nitro-1,2,3,4-tetrafluorobenzene;UNII-3N9SSF4I6Q;SCHEMBL57954;DTXSID20204386;CL8231;MFCD00014686;NSC 96618;AKOS005255399;AC-9722;AM62032;CS-W010631;1,2,3,4-Tetrafluoro-5-nitrobenzene #;2,3,4,5-Tetrafluoronitrobenzene, 99%;AS-46002;methyl?4-(tert-butoxycarbonylamino)benzoate;FT-0609351;A20698;EN300-129043;W-109012;4-fluro-3-nitrobenzoic acid

Chemical Property of 2,3,4,5-Tetrafluoronitrobenzene

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 1.13mmHg at 25°C
• Refractive Index: n20/D 1.473(lit.)
• Boiling Point: 182 °C at 760 mmHg
• Flash Point: 85.6 °C
• PSA: 45.82000
• Density: 1.651 g/cm³
• LogP: 2.67440
• Storage Temp.: Refrigerator
• Solubility.: Chloroform
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 194.99434092
• Heavy Atom Count: 13
• Complexity: 209

Purity/Quality:

99% ^*data from raw suppliers

2,3,4,5-Tetrafluoronitrobenzene ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C(=C(C(=C1F)F)F)F)[N+](=O)[O-]
• Uses: 2,3,4,5-Tetrafluoronitrobenzene (cas# 5580-79-0) is a compound useful in organic synthesis.

Technology Process of 2,3,4,5-Tetrafluoronitrobenzene

There total 5 articles about 2,3,4,5-Tetrafluoronitrobenzene 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: 77.0%

pentafluoronitrobenzen (880-78-4) → 2,3,5,6-tetrafluoro-4-nitrobenzene (6257-03-0) + 2,3,4,5-tetrafluoro-1-nitrobenzene (5580-79-0)

Guidance literature:

With tetrabutylammonium triphenyldifluorosilicate; HSiPh₃; In tetrahydrofuran; benzene-d6; at 20 ℃; for 20h; Inert atmosphere; Sealed tube;

DOI:10.1002/anie.201708003

Reference yield:

1,2,3,4-tetrafluorobenzene (551-62-2) → 2,3,4,5-tetrafluoro-1-nitrobenzene (5580-79-0)

Guidance literature:

With sulfuric acid; nitric acid;

DOI:10.1016/S0040-4020(01)92570-0

Reference yield:

pentafluoronitrobenzen (880-78-4) → 2,3,5,6-tetrafluoro-4-nitrobenzene (6257-03-0) + 2,3,4,5-tetrafluoro-1-nitrobenzene (5580-79-0) + 1,2,5-trifluoro-3-nitrobenzene (66684-57-9)

Guidance literature:

With 4,5-bis-(di-tert-butyl-phosphanyl)-9,9-dimethyl-9H-xanthene; [t-BuXantphosAu]⁺[Cl-Au-Cl]^-; diphenylsilane; acetic acid; In 1,2-dichloro-ethane; at 80 ℃; for 24h; Inert atmosphere;

DOI:10.1002/adsc.201100843

upstream raw materials:

1,2,3,4-tetrafluorobenzene

pentafluoronitrobenzen

Downstream raw materials:

1,3-difluoro-2,4-dimethoxy-5-nitrobenzene

1,2,5-trifluoro-3-nitrobenzene

3,4,5-trifluoronitrobenzene

(S)-N-[[3-[2,3,5-trifluoro-4-[4-(acetoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide

Refernces

• 1、 Matsunami, Asuka,Kuwata, Shigeki,Kayaki, Yoshihito. "Hydrodefluorination of Fluoroarenes Using Hydrogen Transfer Catalysts with a Bifunctional Iridium/NH Moiety". . p. 5181 - 5185. Retrieved 2016/08/18.
• 2、 Zhan, Jin-Hui,Lv, Hongbin,Yu, Yi,Zhang, Jun-Long. "Catalytic C-F bond activation of perfluoroarenes by tricoordinated gold(I) complexes". scheme or table. p. 1529 - 1541. Retrieved 2012/07/14.