401-99-0

Basic information

• Product Name: 3,5-Dinitrobenzotrifluoride
• Synonyms: 3-Nitro-5-trifluoromethylnitrobenzeneradical;Benzene, 1,3-dinitro-5-(trifluoromethyl)-;1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE;3,5-DINITROBENZOTRIFLUORIDE;3,5-DINITRO-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENE;3,5-DINITRO-TRIFLUOROTOLUENE;LABOTEST-BB LT00159678;alpha,alpha,alpha-trifluoro-3,5-dinitrotoluene
• CAS NO: 401-99-0
• Molecular Formula: C₇H₃F₃N₂O₄
• Molecular Weight: 236.1
• EINECS: 206-935-2
• Product Categories: Aromatic Halides (substituted);Nitro Compounds;Nitrogen Compounds;Organic Building Blocks
• Mol File: 401-99-0.mol
• Article Data: 4

Chemical Properties

• Melting Point: 47-51 °C(lit.)
• Boiling Point: 127-129 °C (9 mmHg)
• Flash Point: >110°C
• Appearance: light yellow crystalline powder
• Density: 1.6588 (estimate)
• Vapor Pressure: 0.003mmHg at 25°C
• Refractive Index: 1.517
• BRN: 2058079
• CAS DataBase Reference: 3,5-Dinitrobenzotrifluoride(CAS DataBase Reference)
• NIST Chemistry Reference: 3,5-Dinitrobenzotrifluoride(401-99-0)
• EPA Substance Registry System: 3,5-Dinitrobenzotrifluoride(401-99-0)

Safety Data

• Hazard Codes: Xi,T,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36-37/39
• WGK Germany: 3
• HazardClass: IRRITANT
• Hazardous Substances Data: 401-99-0(Hazardous Substances Data)

Usage

Chemical Properties

light yellow crystalline powder

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).

InChI:InChI=1/C7H3F3N2O4/c8-7(9,10)5-2-1-4(11(13)14)3-6(5)12(15)16/h1-3H

Upstream product

• 393-75-9 4-chloro-3,5-dinitrobenzotrifluoride 
• 7664-93-9 sulfuric acid 
• 98-46-4 3-trifluoromethylnitrobenzene 
• 7697-37-2 nitric acid 
• 454-73-9 1-fluoro-3-(trifluoromethyl)-5-nitrobenzene 
• 75-61-6 dibromodifluoromethane 

Downstream Products

• 882-33-7 diphenyldisulfane 
• 349-57-5 3-nitro-5-(trifluoromethyl)phenol 
• 133532-73-7 3,5'-dinitro-5,5'-bis-trifluoromethyldiphenyl ether 
• 454-73-9 1-fluoro-3-(trifluoromethyl)-5-nitrobenzene 
• 101-63-3 bis(4-nitrophenyl)ether 
• 328-79-0 1-methoxy-3-nitro-5-trifluoromethyl-benzene 
• 90325-19-2 1,3-dinitro-5-trichloromethylbenzene 
• 368-53-6 5-(trifluoromethyl)benzene-1,3-diamine 
• 401-94-5 3-nitro-5-(trifluoromethyl)-phenylamine 

Relevant articles and documents

Nucleophilic Substitution of Nitro Group in 3,5-Dinitrobenzotrifluoride

In the reaction of 3,5-dinitrobenzotrifluoride with phenols and thiophenol in the presence of potassium carbonate, fluoride- and nitrite-ions in DMF at 25-145°C, substitution of a nitro group takes place with formation of the corresponding 3-nitro-5-R-benzotrifluorides.

The Direct Trifluoromethylation of Aryl Chlorides using Burton's Reagent

The copper-dibromodifluoromethane-N,N-dimethylacetamide reaction system trifluoromethylates electronically activated aryl chlorides possessing ortho groups capable of interacting with the metal.