2-Fluoro-5-nitrobenzotrifluoride

Base Information

• Chemical Name: 2-Fluoro-5-nitrobenzotrifluoride
• CAS No.: 400-74-8
• Molecular Formula: C7H3F4NO2
• Molecular Weight: 209.1
• Hs Code.: 29049090
• European Community (EC) Number: 206-925-8
• NSC Number: 10302
• UNII: QLT47ACG6N
• DSSTox Substance ID: DTXSID20193064
• Nikkaji Number: J213.646E
• Wikidata: Q72475292
• Mol file: 400-74-8.mol

Synonyms:2-Fluoro-5-nitrobenzotrifluoride;400-74-8;1-Fluoro-4-nitro-2-(trifluoromethyl)benzene;Benzene, 1-fluoro-4-nitro-2-(trifluoromethyl)-;alpha,alpha,alpha-2-Tetrafluorotoluene;QLT47ACG6N;1-fluoro-4-nitro-2-trifluoromethyl-benzene;1-fluoro-2-(trifluoromethyl)-4-nitrobenzene;5-Nitro-alpha,alpha,alpha,2-tetrafluorotoluene;EINECS 206-925-8;MFCD00024576;NSC-10302;NSC10302;UNII-QLT47ACG6N;SCHEMBL85544;DTXSID20193064;2-fluoro-5-nitro benzotrifluoride;2-fluoro-5-nitro-benzotrifluoride;5-Nitro-a,a,a,2-tetrafluorotoluene;NSC 10302;AKOS005063744;AM62309;CS-W015175;2-Fluoro-5-nitrobenzotrifluoride, 98%;2-trifluoromethyl-4-nitro-fluorobenzene;2-fluoro-5-nitro(trifluoromethyl)benzene;1-floro-4-nitro-2-trifluoromethylbenzene;AC-24716;AS-12346;SY001777;1-Fluoro-4-nitro-2-trifluoromethylbenzene;1-fluoro4-nitro-2-trifluoromethyl-benzene;4-Flouro-3-trifluoromethyl-1-nitrobenzene;2-(Trifluoromethyl)-4-nitrophenyl fluoride;F0373;FT-0612370;1-fluoro-4-nitro-2-(trifluoromethyl)-benzene;1-Fluoro-4-nitro-2-(trifluoromethyl)benzene #;EN300-247762;W-106392

Chemical Property of 2-Fluoro-5-nitrobenzotrifluoride

Chemical Property:

• Appearance/Colour: clear yellowish liquid
• Vapor Pressure: 0.0117mmHg at 25°C
• Melting Point: 22-24 °C
• Refractive Index: n20/D 1.465(lit.)
• Boiling Point: 214.743 °C at 760 mmHg
• Flash Point: 76.009 °C
• PSA: 45.82000
• Density: 1.504 g/cm³
• LogP: 3.27590
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 209.00999099
• Heavy Atom Count: 14
• Complexity: 225

Purity/Quality:

99% ^*data from raw suppliers

2-Fluoro-5-nitrobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36/37/39-23

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)F
• Uses: 2-Fluoro-5-nitrobenzotrifluoride may be used in the synthesis of [3-(4-nitro-2-trifluoromethylphenyl)aminophenyl]dihydroxyborane.

Technology Process of 2-Fluoro-5-nitrobenzotrifluoride

There total 4 articles about 2-Fluoro-5-nitrobenzotrifluoride 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: 10.0%

4-chloro-4'-nitro-2'-trifluoromethyldiphenyl sulphone (150690-61-2) → 2-Fluoro-5-nitrobenzotrifluoride (400-74-8) + 4-(4-Chloro-benzenesulfonyl)-1-fluoro-2-trifluoromethyl-benzene + 4-chloro-4'-fluoro-2'-trifluoromethyldiphenyl sulphone + 2,5-bis(4-chlorobenzenesulphonyl)benzotrifluoride (150690-64-5)

Guidance literature:

With tetramethylammonium fluoride; In N,N-dimethyl acetamide; at 80 ℃; for 0.0833333h;

DOI:10.1016/S0040-4039(00)79258-6

Reference yield:

4-chloro-3-(trifluoromethyl)nitrobenzene (777-37-7) → 2-Fluoro-5-nitrobenzotrifluoride (400-74-8)

Guidance literature:

With potassium fluoride; N,N-dimethyl-formamide; at 160 ℃;

DOI:10.1021/ja01604a022

Reference yield:

4-chloro-3-(trifluoromethyl)nitrobenzene (777-37-7) → 2-Fluoro-5-nitrobenzotrifluoride (400-74-8) + 4,4'-dinitro-2,2'-bistrifluoromethyldiphenyl ether (344-47-8)

Guidance literature:

With potassium fluoride; water; N,N-dimethyl-formamide; at 160 ℃;

DOI:10.1021/ja01604a022

upstream raw materials:

4-chloro-3-(trifluoromethyl)nitrobenzene

4-chloro-4'-nitro-2'-trifluoromethyldiphenyl sulphone

4,4'-dinitro-2,2'-bis(trifluoromethyl)diphenyl sulphone

Downstream raw materials:

4-nitro-2-trifluoromethyl-benzenesulfonic acid

4-Fluoro-3-trifluoromethylaniline

4-nitro-2-(trifluoromethyl)phenyl phenyl sulfone

4-(1H-imidazol-1-yl)-3-(trifluoromethyl)benzamine

Refernces

• 1、 Clark, James H.,Wails, David. "Isomerisation Accompanying Fluorodenitration of Trifluoromethyl Activated Diphenyl Sulfones". . p. 3901 - 3902. Retrieved 2007/10/02.