3,5-Dinitro-4-fluorobenzotrifluoride

Base Information

• Chemical Name: 3,5-Dinitro-4-fluorobenzotrifluoride
• CAS No.: 393-76-0
• Molecular Formula: C7H2 F4 N2 O4
• Molecular Weight: 254.097
• Hs Code.: 2904909090
• European Community (EC) Number: 670-819-1
• DSSTox Substance ID: DTXSID50371858
• Nikkaji Number: J887.780G
• Wikidata: Q82159350
• Mol file: 393-76-0.mol

Synonyms:3,5-Dinitro-4-fluorobenzotrifluoride;393-76-0;2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene;SCHEMBL6203515;DTXSID50371858;MFCD00153131;4-fluoro-3,5-dinitrobenzotrifluoride;AKOS025295990;FS-5388;CS-0365099;2,6-Dinitro-4-(trifluoromethyl)-1-fluorobenzene;3,5-dinitro-4-fluorobenzotrifluoride, AldrichCPR;AG-205/04676013

Chemical Property of 3,5-Dinitro-4-fluorobenzotrifluoride

Chemical Property:

• Vapor Pressure: 0.0175mmHg at 25°C
• Refractive Index: 1.499
• Boiling Point: 262.7°C at 760 mmHg
• Flash Point: 112.7°C
• PSA: 91.64000
• Density: 1.684g/cm³
• LogP: 3.70730
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 253.99506920
• Heavy Atom Count: 17
• Complexity: 299

Purity/Quality:

98%min ^*data from raw suppliers

3,5-Dinitro-4-fluorobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Statements: 23/24/25-33
• Safety Statements: 36/37/39-45

MSDS Files:

Useful:

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

Technology Process of 3,5-Dinitro-4-fluorobenzotrifluoride

There total 1 articles about 3,5-Dinitro-4-fluorobenzotrifluoride 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:

4-chloro-3,5-dinitrobenzotrifluoride (393-75-9) + thiophosgene (463-71-8) → 3,5-dinitro-4-fluorobenzotrifluoride (393-76-0) + 2,6-Dinitro-4-(trifluoromethylthio)benzotrifluoride

Guidance literature:

With potassium fluoride; In acetonitrile; 1.) -15 deg C, 4 h, 2.) r.t., overnight;

DOI:10.1016/S0022-1139(97)00057-2

Reference yield: 77.0%

3,5-dinitro-4-fluorobenzotrifluoride (393-76-0) + triethylamine (121-44-8) → N,N-diethyl-2,6-dinitro-4-(trifluoromethyl)aniline (5254-27-3)

Guidance literature:

With tris[2-phenylpyridinato-C₂,N]iridium(III); In dimethyl sulfoxide; at 20 ℃; for 40h; Irradiation;

DOI:10.3390/molecules26113323

Reference yield:

3,5-dinitro-4-fluorobenzotrifluoride (393-76-0) → 1-(2,6-dinitro-4-trifluoromethylphenyl)-2-chloro-3-cyano-4-dichlorofluoro-methylsulfenyl-5-methylpyrrole (178050-26-5)

Guidance literature:

With potassium carbonate; In sulfolane;

upstream raw materials:

4-chloro-3,5-dinitrobenzotrifluoride

thiophosgene

Downstream raw materials:

N-(2,6-dinitro-4-trifluoromethylphenyl)sarcosine ethyl ester

5'-O-(dimethoxytrityl)thymidine 3'-O-methylphosphonofluoridate

N-[2,6-dinitro-4-(trifluoromethyl)phenyl]glycine methyl ester

2-nitro-6-nitroso-4-trifluoromethylaniline

Refernces