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

Base Information

• Chemical Name: 4-Nitro-1,2-bis(trifluoromethyl)benzene
• CAS No.: 1978-20-7
• Molecular Formula: C8H3F6NO2
• Molecular Weight: 259.108
• Hs Code.: 2904909090
• DSSTox Substance ID: DTXSID50371176
• Wikidata: Q82158437
• Mol file: 1978-20-7.mol

Synonyms:4-nitro-1,2-bis(trifluoromethyl)benzene;1978-20-7;3,4-Bis(trifluoromethyl)nitrobenzene;MFCD00728841;Benzene,4-nitro-1,2-bis(trifluoromethyl)-;SCHEMBL1999857;DTXSID50371176;BBL101507;STL555303;AKOS003587387;KE-0208;Benzene, 4-nitro-1,2-bis(trifluoromethyl)-;CS-0205908;FT-0619180;F13746;3,4-Bis(trifluoromethyl)nitrobenzene, AldrichCPR;A813944;J-515857

Chemical Property of 4-Nitro-1,2-bis(trifluoromethyl)benzene

Chemical Property:

• Vapor Pressure: 0.305mmHg at 25°C
• Melting Point: 23-25 °C
• Refractive Index: 1.421
• Boiling Point: 208.6 °C at 760 mmHg
• Flash Point: 80 °C
• PSA: 45.82000
• Density: 1.539 g/cm³
• LogP: 4.15560
• 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:

97% ^*data from raw suppliers

3,4-Bis(trifluoromethyl)nitrobenzene ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)C(F)(F)F
• Uses: 3,4-Bis(trifluoromethyl)nitrobenzene is used as reactant in the sythetic preparation of 4,5-bis(trifluoromethyl)benzimidazole.

Technology Process of 4-Nitro-1,2-bis(trifluoromethyl)benzene

There total 7 articles about 4-Nitro-1,2-bis(trifluoromethyl)benzene 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: 35.1%

1,2-bis(trifluoromethyl)benzene (433-95-4) → 3,4-bis(trifluoromethyl)nitrobenzene (1978-20-7)

Guidance literature:

With sulfuric acid; nitric acid; In water; at 0 - 100 ℃; for 5h;

DOI:10.1021/acs.jmedchem.1c00976

Reference yield:

2,2-difluoro-2-(fluorosulfonyl)acetate (680-15-9) + 1-iodo-4-nitro-2-(trifluoromethyl)benzene (400-75-9) → 3,4-bis(trifluoromethyl)nitrobenzene (1978-20-7)

Guidance literature:

With CuI; In N,N-dimethyl-formamide;

Reference yield:

4-nitro-2-trifluoromethyl-aniline (121-01-7) → 3,4-bis(trifluoromethyl)nitrobenzene (1978-20-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium iodide; sodium nitrite / sulfuric acid; water

2: CuI / N,N-dimethyl-formamide

With CuI; sodium iodide; sodium nitrite; In sulfuric acid; water; N,N-dimethyl-formamide;

upstream raw materials:

4-nitrophthalic acid

1,2-bis(trifluoromethyl)benzene

o-trifluoromethyl-α,α-dichlorotoluene

o-dichloromethyltrichloromethylbenzene

Downstream raw materials:

4-nitrophthalic acid

3,4-Bis(trifluoromethyl)aniline

N-(3,4-bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamide

1-(trifluoroacetamido)-3,4-bis(trifluoromethyl)benzene