3,4-Difluoro-5-nitrobenzotrifluoride

Base Information

• Chemical Name: 3,4-Difluoro-5-nitrobenzotrifluoride
• CAS No.: 101646-01-9
• Molecular Formula: C7H2 F5 N O2
• Molecular Weight: 227.09
• Hs Code.: 2904909090
• European Community (EC) Number: 836-521-2
• DSSTox Substance ID: DTXSID40371786
• Nikkaji Number: J432.838H
• Wikidata: Q82159230
• Mol file: 101646-01-9.mol

Synonyms:3,4-Difluoro-5-nitrobenzotrifluoride;101646-01-9;1,2-difluoro-3-nitro-5-(trifluoromethyl)benzene;Benzene, 1,2-difluoro-3-nitro-5-(trifluoromethyl)-;SCHEMBL2654731;DTXSID40371786;MFCD00236668;AKOS016846214;BS-19103;CS-0439783;FT-0642457;2,3-difluoro-1-nitro-5-trifluoromethylbenzene;A19530;1,2-difluoro-3-nitro-5-(trifluoromethyl)-benzene;1-(Trifluoromethyl)-3-nitro-4,5-difluorobenzene;1,2-Difluoro-3-nitro-5-(trifluoromethyl)benzene, AldrichCPR

Chemical Property of 3,4-Difluoro-5-nitrobenzotrifluoride

Chemical Property:

• Vapor Pressure: 0.593mmHg at 25°C
• Refractive Index: 1.44
• Boiling Point: 195.3°C at 760 mmHg
• Flash Point: 71.9°C
• PSA: 45.82000
• Density: 1.585g/cm³
• LogP: 3.41500
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 227.00056912
• Heavy Atom Count: 15
• Complexity: 251

Purity/Quality:

97% ^*data from raw suppliers

3,4-Difluoro-5-nitrobenzotrifluoride 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,C,T
• Statements: 20/21/22-36/37/38-34-25
• Safety Statements: 23-36/37/39-45-26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,4-Difluoro-5-nitrobenzotrifluoride

There total 1 articles about 3,4-Difluoro-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: 79.0%

4-chloro-3,5-dinitrobenzotrifluoride (393-75-9) → 3,4-difluoro-5-nitrotrifluoromethylbenzene (101646-01-9)

Guidance literature:

With potassium fluoride; 3,4,5,6-tetrafluorophthaloyldifluoride; In sulfolane; at 150 ℃; for 1.5h;

DOI:10.1021/jo00022a037

Reference yield: 100.0%

piperidine (110-89-4) + 3,4-difluoro-5-nitrotrifluoromethylbenzene (101646-01-9) → 1-(2-fluoro-6-nitro-4-(trifluoromethyl)phenyl)piperidine

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 23h;

Reference yield: 87.0%

formic acid (64-18-6) + 3,4-difluoro-5-nitrotrifluoromethylbenzene (101646-01-9) + aniline (62-53-3) → 7-fluoro-1-phenyl-5-trifluoromethylbenzimidazole (851230-39-2)

Guidance literature:

3,4-difluoro-5-nitrotrifluoromethylbenzene; aniline; at 110 ℃; for 24h;

With hydrogen; palladium on activated carbon; In ethyl acetate; for 1h; under 3750.38 Torr;

formic acid; In ethyl acetate; at 110 ℃; for 24h;

upstream raw materials:

4-chloro-3,5-dinitrobenzotrifluoride

Downstream raw materials:

7-fluoro-1-phenyl-5-trifluoromethylbenzimidazole

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