2-Fluoro-4-nitro-1-(trifluoromethyl)benzene

Base Information

• Chemical Name: 2-Fluoro-4-nitro-1-(trifluoromethyl)benzene
• CAS No.: 69411-67-2
• Molecular Formula: C7H3F4NO2
• Molecular Weight: 209.1
• Hs Code.: 2904909090
• European Community (EC) Number: 855-294-0
• UNII: 2Y7NZ7R2TM
• DSSTox Substance ID: DTXSID70565792
• Wikidata: Q72475301
• Mol file: 69411-67-2.mol

Synonyms:2-fluoro-4-nitro-1-(trifluoromethyl)benzene;69411-67-2;2-Fluoro-4-nitrobenzotrifluoride;Benzene, 2-fluoro-4-nitro-1-(trifluoromethyl)-;MFCD07782060;2-fluoro-4-nitro-1-trifluoromethyl-benzene;2Y7NZ7R2TM;SCHEMBL1010657;2-fluoro,4-nitrobenzotrifluoride;DTXSID70565792;2-Fluoro-4-Nitro Benzotrifluoride;AKOS015833753;AC-4140;AM62080;DS-1646;SY110844;2-fluoro-4-nitro-1-trifluoromethylbenzene;2-Fluoro-4-nitro-1-trifluoromethyl benzene;A9182;CS-0007570;EN300-313157;A900758

Chemical Property of 2-Fluoro-4-nitro-1-(trifluoromethyl)benzene

Chemical Property:

• Boiling Point: 224.751 °C at 760 mmHg
• Flash Point: 89.727 °C
• PSA: 45.82000
• Density: 1.504 g/cm³
• LogP: 3.27590
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 209.00999099
• Heavy Atom Count: 14
• Complexity: 225

Purity/Quality:

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

2-Fluoro-4-nitrobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])F)C(F)(F)F
• Uses: 2-Fluoro-4-nitrobenzotrifluoride is a reagent in the synthesis of benzylamine and benzylsulfone antagonists of urotensin receptor (UT).

Technology Process of 2-Fluoro-4-nitro-1-(trifluoromethyl)benzene

There total 2 articles about 2-Fluoro-4-nitro-1-(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: 78.0%

2-fluoro-4-nitrobenzoic acid (403-24-7) → 2-fluoro-4-nitro-1-(trifluoromethyl)benzene (69411-67-2)

Guidance literature:

With sulfur tetrafluoride; hydrogen fluoride; at 85 ℃; for 24h; Autoclave; Inert atmosphere;

DOI:10.1021/acs.joc.9b03011

Reference yield:

2-fluoro,4-nitro-α,α,α-tribromotoluene (69411-66-1) + antimony(III) fluoride (7783-56-4) → 2-fluoro-4-nitro-1-(trifluoromethyl)benzene (69411-67-2)

Guidance literature:

Reference yield: 84.0%

2-fluoro-4-nitro-1-(trifluoromethyl)benzene (69411-67-2) → 3-fluoro-4-trifluoromethylaniline

Guidance literature:

With hydrogenchloride; iron; ammonium chloride; In water; isopropyl alcohol; Reflux;

DOI:10.1021/acs.joc.9b03011

upstream raw materials:

2-fluoro,4-nitro-α,α,α-tribromotoluene

antimony(III) fluoride

2-fluoro-4-nitrobenzoic acid

Downstream raw materials:

4-(3-methoxy-5-methyl-phenyl)-2-(5-nitro-2-trifluoromethyl-phenyl)-2,5,6,7-tetrahydro-cyclopenta[d]pyridazin-1-one

C₂₀H₂₂BrF₃N₂O₅S

C₁₉H₂₂BrF₃N₂O₅S

C₂₁H₂₄BrF₃N₂O₅S

Refernces

• 1、 -. "Substituted amino acids". . . Retrieved 2008/06/13.