3,5-Dinitrobenzotrifluoride

Base Information

• Chemical Name: 3,5-Dinitrobenzotrifluoride
• CAS No.: 401-99-0
• Molecular Formula: C7H3F3N2O4
• Molecular Weight: 236.107
• Hs Code.: 29049090
• European Community (EC) Number: 206-935-2
• UNII: DUR43C87YU
• DSSTox Substance ID: DTXSID40193142
• Nikkaji Number: J213.650C
• Wikidata: Q72472471
• ChEMBL ID: CHEMBL380842
• Mol file: 401-99-0.mol

Synonyms:3,5-Dinitrobenzotrifluoride;401-99-0;1,3-dinitro-5-(trifluoromethyl)benzene;Benzene, 1,3-dinitro-5-(trifluoromethyl)-;alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene;CHEMBL380842;EINECS 206-935-2;AI3-28908;3,5-Dinitro-alpha,alpha,alpha-trifluorotoluene;MFCD00007233;DUR43C87YU;SCHEMBL1005841;DTXSID40193142;3,5-Dinitrobenzotrifluoride, 99%;C7-H3-F3-N2-O4;3,5-?Dinitrobenzotrifluoride, 98%;BDBM50182126;AKOS001022943;1,3-Dinitro-5-trifluoromethyl-benzene;AC-2899;PS-10451;AM20060919;D2699;FT-0614719;EN300-16857;W-106379;Z56796598

Chemical Property of 3,5-Dinitrobenzotrifluoride

Chemical Property:

• Appearance/Colour: light yellow crystalline powder
• Vapor Pressure: 0.003mmHg at 25°C
• Melting Point: 47-51 °C(lit.)
• Refractive Index: 1.517
• Boiling Point: 246.1 °C at 760 mmHg
• Flash Point: 102.6 °C
• PSA: 91.64000
• Density: 1.61 g/cm³
• LogP: 3.56820
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 236.00449107
• Heavy Atom Count: 16
• Complexity: 274

Purity/Quality:

98% 99% ^*data from raw suppliers

3,5-Dinitrobenzotrifluoride ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
• Uses: 3,5-Dinitrobenzotrifluoride, is a versatile building blocks in the synthesis of nitro-containing compounds. It is used in the preparation of 4-Methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]-1H-imidazole (M323715).

Technology Process of 3,5-Dinitrobenzotrifluoride

There total 10 articles about 3,5-Dinitrobenzotrifluoride 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: 69.0%

4-chloro-3,5-dinitrobenzotrifluoride (393-75-9) → 3,5-dinitrobenzotrifluoride (401-99-0)

Guidance literature:

With acetic acid; sodium iodide; In acetone; at 63 - 65 ℃; for 24h;

Reference yield: 53.0%

4-chloro-3,5-dinitrobenzotrifluoride (393-75-9) + dibromodifluoromethane (75-61-6) → 3,5-dinitrobenzotrifluoride (401-99-0) + 1,3-Dinitro-2,5-bis-trifluoromethyl-benzene (116470-64-5)

Guidance literature:

With ISOPROPYLAMIDE; copper; at 100 ℃; for 5h;

DOI:10.1016/S0022-1139(00)85007-1

Reference yield: 51.0%

1-fluoro-3-(trifluoromethyl)-5-nitrobenzene (454-73-9) → 3,5-dinitrobenzotrifluoride (401-99-0) + 3,5'-dinitro-5,5'-bis-trifluoromethyldiphenyl ether (133532-73-7)

Guidance literature:

With potassium nitrite; In N,N-dimethyl-formamide; at 130 - 140 ℃; for 20h;

upstream raw materials:

3-trifluoromethylnitrobenzene

4-chloro-3,5-dinitrobenzotrifluoride

dibromodifluoromethane

1-fluoro-3-(trifluoromethyl)-5-nitrobenzene

Downstream raw materials:

1-methoxy-3-nitro-5-trifluoromethyl-benzene

3-nitro-5-(trifluoromethyl)-phenylamine

5-(trifluoromethyl)benzene-1,3-diamine

2,6-dinitro-4-trifluoromethylaniline

Refernces

• 1、 Clark, James H.,Denness, James E.,McClinton, Martin A.,Wynd, Andrew J.. "THE TRIFLUOROMETHYLATION OF CHLOROAROMATICS USING THE COPPER-CF2Br2-DIALKYLAMIDE REACTION SYSTEM". . p. 411 - 426. Retrieved 2007/10/02.
• 2、 Crampton, Michael R.,Greenhalgh, Colin,Machell, Gavin,Williams, David P. E.. "Comparisons of Rate and Equilibrium Data for Reactions of Sulphite Ions at Substituted and Unsubstituted Ring-Positions in 1-X-3,5-Dinitrobenzenes and 1-X-4-Chloro-3,5-Dinitrobenzenes (X = NO2, CO2Me, CF3). The Effects of a Chloro-Substituent on Ipso-Substitution.". . p. 2101 - 2126. Retrieved 2007/10/02.