4-Nitrophenylsulfur Pentafluoride

Base Information

• Chemical Name: 4-Nitrophenylsulfur Pentafluoride
• CAS No.: 2613-27-6
• Molecular Formula: C6H4 F5 N O2 S
• Molecular Weight: 249.161
• Hs Code.: 2929900090
• European Community (EC) Number: 447-610-7,671-845-6
• DSSTox Substance ID: DTXSID90379676
• Nikkaji Number: J1.198.930F
• Wikidata: Q82169586
• Mol file: 2613-27-6.mol

Synonyms:4-Nitrophenylsulfur Pentafluoride;2613-27-6;4-nitrophenylsulphur pentafluoride;4-Nitrophenylsulfurpentafluoride;pentafluoro-(4-nitrophenyl)-lambda6-sulfane;4-Nitrobenzenesulphur pentafluoride;4-(pentafluorosulfur)-nitrobenzene;1-nitro-4-(pentafluorosulfanyl)benzene;SCHEMBL816323;Sulfur, pentafluoro(4-nitrophenyl)-, (OC-6-21)-;AMY3189;DTXSID90379676;AGNCKMHGYZKMLN-UHFFFAOYSA-N;4-Nitrophenylpentafluorosulfur(VI);p-nitro(pentafluorosulfanyl)benzene;BBL102770;MFCD00221619;STL556576;AKOS005255114;1-nitro-4-(pentafluoro-sulfanyl)benzene;?4-NITROPHENYLSULFUR PENTAFLUORIDE;PS-10481;Pentafluoro(4-nitrophenyl)-lambda6-sulfane;pentafluoro-(4-nitrophenyl)-$l^{6-sulfane;CS-0313620;FT-0619291;N0743;1-nitro-4-(pentafluoro-|E?-sulfanyl)benzene;D91769;A818198;Sulfur,pentafluoro(4-nitrophenyl)-, (OC-6-21)-;1-nitro-4-(pentafluoro-lambda~6~-sulfanyl)benzene;J-016271;InChI=1/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14/h1-4

Chemical Property of 4-Nitrophenylsulfur Pentafluoride

Chemical Property:

• Melting Point: 38 °C
• Refractive Index: 1.4729
• Boiling Point: 76-77°C 12mm
• Flash Point: °C
• PSA: 71.12000
• Density: g/cm³
• LogP: 4.77540
• Water Solubility.: Insoluble in water
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 248.98829035
• Heavy Atom Count: 15
• Complexity: 274

Purity/Quality:

99.9% ^*data from raw suppliers

4-Nitrophenylsulfur Pentafluoride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,T
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Nitrophenylsulfur Pentafluoride

There total 10 articles about 4-Nitrophenylsulfur Pentafluoride 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: 81.0%

4-nitrophenyltetrafluoro-λ6-sulfanyl chloride → 1-nitro-4-(pentafluorosulfanyl)benzene (2613-27-6)

Guidance literature:

With hydrogen fluoride; mercury(II) oxide; at -30 - 20 ℃; Inert atmosphere; Sealed tube;

DOI:10.1016/j.jfluchem.2020.109635

Reference yield: 75.0%

→ 1-nitro-4-(pentafluorosulfanyl)benzene (2613-27-6)

Guidance literature:

With iodine pentafluoride; In neat (no solvent); at 65 ℃; for 14h; Glovebox; Inert atmosphere;

Reference yield: 63.0%

di(p-nitrophenyl) disulfide (100-32-3) → 1-nitro-4-(pentafluorosulfanyl)benzene (2613-27-6)

Guidance literature:

With potassium fluoride; bis(fluoroxy)methane; at -20 - -15 ℃;

upstream raw materials:

4-nitrophenylsulphur trifluoride

di(p-nitrophenyl) disulfide

4-nitrobenzenesulfenyl chloride

para-nitrobenzenethiol

Downstream raw materials:

1-(n-propoxy)-4-(pentafluorosulfanyl)benzene

1-(n-octyloxy)-4-(pentafluorosulfanyl)benzene

1-(pentafluorosulfanyl)-4-(2,2,2-trifluoroethoxy)benzene

1-phenethoxy-4-(pentafluorosulfanyl)benzene

Refernces

• 1、 -. "METHOD OF PRODUCING PENTAFLUOROSULFANYL AROMATIC COMPOUND". Paragraph 0049-0052. . Retrieved 2020/03/09.
• 2、 Ajenjo, Javier,Klepetá?ová, Blanka,Greenhall, Martin,Bím, Daniel,Culka, Martin,Rulí?ek, Lubomír,Beier, Petr. "Preparation of (Pentafluorosulfanyl)benzenes by Direct Fluorination of Diaryldisulfides: Synthetic Approach and Mechanistic Aspects". supporting information. p. 11375 - 11382. Retrieved 2019/08/20.