2,5-Bis(trifluoromethyl)nitrobenzene

Base Information

• Chemical Name: 2,5-Bis(trifluoromethyl)nitrobenzene
• CAS No.: 320-88-7
• Molecular Formula: C8H3F6NO2
• Molecular Weight: 259.108
• Hs Code.: 29049090
• European Community (EC) Number: 670-630-4
• DSSTox Substance ID: DTXSID10370100
• Nikkaji Number: J700.807D
• Wikidata: Q72447280
• Mol file: 320-88-7.mol

Synonyms:2,5-Bis(trifluoromethyl)nitrobenzene;320-88-7;2-nitro-1,4-bis(trifluoromethyl)benzene;1,4-bis(trifluoromethyl)-2-nitrobenzene;Benzene, 2-nitro-1,4-bis(trifluoromethyl)-;MFCD00236674;1-Nitro-2,5-bis(trifluoromethyl)benzene;2,5-bistrifluoromethylnitrobenzene;2-Nitro-1,4-bis-trifluoromethyl-benzene;SCHEMBL1995690;DTXSID10370100;AKOS003587359;AM62302;CS-W014074;DS-14270;SY017102;2-nitro-1,4-bis(trifluoromethyl) benzene;A5774;B2546;FT-0631949;A821125

Chemical Property of 2,5-Bis(trifluoromethyl)nitrobenzene

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Refractive Index: 1.4235-1.4255
• Boiling Point: 209.5 °C at 760 mmHg
• Flash Point: 80.5 °C
• PSA: 45.82000
• Density: 1.54 g/cm³
• LogP: 4.15560
• Storage Temp.: 2-8°C
• Sensitive.: Light Sensitive
• Solubility.: Chloroform, Methanol
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 259.00679731
• Heavy Atom Count: 17
• Complexity: 294

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,5-Bis(Trifluoromethyl)nitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T, Xi
• Hazard Codes: Xi,T
• Statements: 36/37/38
• Safety Statements: 37/39-26-60-37-23

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])C(F)(F)F
• Uses: 2,5-Bis(Trifluoromethyl)nitrobenzene can be prepared to be used as antifungal agents.

Technology Process of 2,5-Bis(trifluoromethyl)nitrobenzene

There total 7 articles about 2,5-Bis(trifluoromethyl)nitrobenzene 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: 98.0%

dibromodifluoromethane (75-61-6) + 2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) → 1,4-Bis(trifluoromethyl)-2-nitro-benzene (320-88-7)

Guidance literature:

With copper; In N,N-dimethyl acetamide; at 100 ℃; for 4h; Product distribution; with or without charcoal;

DOI:10.1016/S0040-4039(01)93731-1

Reference yield: 32.5%

1,4-bis(trifluoromethyl)benzene (433-19-2) → 1,4-Bis(trifluoromethyl)-2-nitro-benzene (320-88-7)

Guidance literature:

With sulfuric acid; sulfur trioxide; nitric acid; at 80 ℃; for 8 - 10h;

Reference yield: 3.0%

dibromodifluoromethane (75-61-6) + 2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) → 1,4-Bis(trifluoromethyl)-2-nitro-benzene (320-88-7) + 4-Pentafluoroethyl-3-nitro-benzotrifluoride (133391-56-7)

Guidance literature:

With ISOPROPYLAMIDE; copper; at 100 ℃; for 8h;

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

upstream raw materials:

1,4-bis(trifluoromethyl)benzene

dibromodifluoromethane

2-chloro-3-nitro-5-trifluoromethylbenzene

metyhyl chlorodifluoroacetate

Downstream raw materials:

2,5-bis(trifluoromethyl)aniline

2-nitro-3,6-bis(trifluoromethyl)benzenamine

3,6-bis(trifluoromethyl)benzene-1,2-diamine

2-iodo-1,4-bis-(trifluoromethyl)-benzene

Refernces

• 1、 -. "HETEROARYL COMPOUNDS AND METHODS OF USE THEREOF". Page/Page column 132. . Retrieved 2011/12/14.
• 2、 Olah, George A.,Orlinkov, Alexander,Oxyzoglou, Alexandros B.,Prakash, G. k. Surya. "Nitration of Strongly Deactivated Aromatics with Superacidic Mixed Nitric-Triflatoboric Acid (HNO3/2CF3SO3H-B(O3SCF3)3)". . p. 7348 - 7350. Retrieved 2007/10/03.