Pentafluoronitrobenzene

Base Information

• Chemical Name: Pentafluoronitrobenzene
• CAS No.: 880-78-4
• Molecular Formula: C6F5NO2
• Molecular Weight: 213.064
• Hs Code.: 29049090
• European Community (EC) Number: 212-915-4
• UNII: H2E9EAQ44S
• DSSTox Substance ID: DTXSID90236755
• Nikkaji Number: J195.175K
• Wikidata: Q72499785
• Mol file: 880-78-4.mol

Synonyms:Pentafluoronitrobenzene;880-78-4;1,2,3,4,5-Pentafluoro-6-nitrobenzene;Nitropentafluorobenzene;2,3,4,5,6-Pentafluoronitrobenzene;Benzene, pentafluoronitro-;C6F5NO2;EINECS 212-915-4;1,2,3,4,5-pentafluoro-6-nitro-benzene;H2E9EAQ44S;Pentafluoronitrobenzene, 98%;SCHEMBL1200400;DTXSID90236755;C6-F5-N-O2;MFCD00007049;AKOS001393916;s10421;AS-54475;Benzene, 1,2,3,4,5-pentafluoro-6-nitro-;FT-0633068;P1228;EN300-25869;1,2,3,4,5-Pentafluoro-6-nitrobenzenetrobenzene;A842460;Z218602158;1,2,3,4,51,2,3,4,5-Pentafluoro-6-nitrobenzenePentafluoro-6-nitrobenzene

Chemical Property of Pentafluoronitrobenzene

Chemical Property:

• Appearance/Colour: Clear colorless to light yellow liquid
• Vapor Pressure: 3.24mmHg at 25°C
• Melting Point: -22.65°C
• Refractive Index: n20/D 1.447(lit.)
• Boiling Point: 159.5 °C at 760 mmHg
• Flash Point: 90.6 °C
• PSA: 45.82000
• Density: 1.741 g/cm³
• LogP: 2.81350
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 212.98491905
• Heavy Atom Count: 14
• Complexity: 219

Purity/Quality:

99.9% ^*data from raw suppliers

Pentafluoronitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• 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)F)[N+](=O)[O-]
• Uses: Pentafluoronitrobenzene has been used in the preparation of p-azidotetrafluoroaniline, a new photoaffinity reagent.

Technology Process of Pentafluoronitrobenzene

There total 12 articles about Pentafluoronitrobenzene 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%

pentafluoronitrosobenzene (1423-13-8) → pentafluoronitrobenzen (880-78-4)

Guidance literature:

With fluorosulphonic acid; In various solvent(s); -60 deg C; 0 deg C, 30 min;

DOI:10.1016/S0022-1139(00)81148-3

Reference yield: 82.0%

N-pentafluorophenyl-pentafluorophenylaldimine (853-75-8) → pentafluoronitrobenzen (880-78-4) + Pentafluorobenzoic acid (602-94-8)

Guidance literature:

With dihydrogen peroxide; trifluoroacetic anhydride; In dichloromethane; for 10h; Heating;

DOI:10.1016/S0022-1139(00)85191-X

Reference yield: 82.0%

sulfolane (126-33-0,208252-54-4) + Pentafluorobenzene (363-72-4) + nitric acid (7697-37-2,78989-43-2) → pentafluoronitrobenzen (880-78-4)

Guidance literature:

With boron trifluoride; In not given; with BF3 satd. mixture of tetramethylene sulfon and 95% HNO3 and C6F5H at 60-70°C 2 h;

DOI:10.1039/j39660002323

upstream raw materials:

Pentafluorobenzene

pentafluoronitrosobenzene

N-pentafluorophenyl-pentafluorophenylaldimine

N-(2,3,4,5,6-pentafluorophenyl)-1-phenylmethanimine

Downstream raw materials:

4-aminononafluorobiphenyl

4-azido-1-nitro-2,3,5,6-tetrafluorobenzene

2,3,4,5-tetrafluoro-6-nitroaniline

1,3-bis(2,3,5,6-tetrafluoro-4-nitrophenoxy)-2,4,5,6-tetrafluorobenzene

Refernces

• 1、 -. "PROCESS FOR MAKING AND USING HOF.RCN". Page/Page column 7. . Retrieved 2011/04/14.
• 2、 Olah, George A.,Orlinkov, Alexander,Oxyzoglou, Alexandros B.,Prakash, G. k. Surya. "Nitration of Strongly Deactivated Aromatics with Superacidic Mixed Nitric-Triflatoboric Acid (HNO3/2CF3SO3H-B(O3SCF3)3)". . p. 7348 - 7350. Retrieved 2007/10/03.