1-Isocyanato-3,5-bis(trifluoromethyl)benzene

Base Information

• Chemical Name: 1-Isocyanato-3,5-bis(trifluoromethyl)benzene
• CAS No.: 16588-74-2
• Molecular Formula: C9H3F6NO
• Molecular Weight: 255.119
• Hs Code.: 29291090
• European Community (EC) Number: 628-734-2
• DSSTox Substance ID: DTXSID00369841
• Nikkaji Number: J266.790H
• Mol file: 16588-74-2.mol

Synonyms:16588-74-2;3,5-Bis(trifluoromethyl)phenyl isocyanate;3,5-Bis(trifluoromethyl)phenylisocyanate;1-isocyanato-3,5-bis(trifluoromethyl)benzene;MFCD00013559;3,5-di(trifluoromethyl)phenyl isocyanate;3,5-Bis(trifluoromethyl)isocyanate;SCHEMBL419151;Isocyanic Acid 3,5-Bis(trifluoromethyl)phenyl Ester;DTXSID00369841;3,5-bistrifluorometylphenylisocyanate;BBL101942;CL8851;GEO-00369;STL555739;AKOS015890327;AS-46123;SY011486;3,5- bis(trifluoromethyl)phenyl isocyanate;3,5-bis(trifluoromethyl)-phenyl isocyanate;3,5-Bis-(trifluoromethyl)-phenylisocyanate;3,5-bis-(trifluoromethyl)phenyl isocyanate;3,5-di(trifluoromethyl)-1-isocyanatobenzene;FT-0614470;I0766;1-Isocyanato-3,5-bis-trifluoromethyl-benzene;A18281;3,5-Bis(trifluoromethyl)phenyl isocyanate, 98%;EN300-1936130;Benzene, 1-isocyanato-3,5-bis(trifluoromethyl)-;ANTHRAQUINONE-2,7-DISULFONICACIDDISODIUMSALT;J-511240

Chemical Property of 1-Isocyanato-3,5-bis(trifluoromethyl)benzene

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 3.03mmHg at 25°C
• Refractive Index: n20/D 1.43(lit.)
• Boiling Point: 155.4 °C at 760 mmHg
• Flash Point: 67.8 °C
• PSA: 29.43000
• Density: 1.42 g/cm³
• LogP: 3.69150
• Sensitive.: Moisture Sensitive
• Water Solubility.: Hydrolyzes with water.
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 255.01188269
• Heavy Atom Count: 17
• Complexity: 294

Purity/Quality:

97% ^*data from raw suppliers

3,5-Bis(trifluoromethyl)phenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-27-28-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)N=C=O)C(F)(F)F
• Uses: 3,5-Bis(trifluoromethyl)phenyl isocyanate is used in Chemical derivatization of amino-functionalized model surfaces. Preparation of arylaminothiocarbonylpyridinium zwitterionic salts, via an exothermic reaction with 4-pyrrolidinopyridine. Synthesis of (S)-3-hydroxymethyl-2-methoxymethoxy-2?-(3-(3,5-bis(trifluoromethyl)phenyl)uryl-benzyl)-1,10-binaphthalene. Synthesis of 1-[3,5-bis(trifluoromethyl) phenyl]-3-(2-pyridyl)thiourea, via reaction with 2-amino pyridine in MeCN. 3,5-Bis(trifluoromethyl)phenyl isocyanate may be used in following studies:Chemical derivatization of amino-functionalized model surfaces.Preparation of arylaminothiocarbonylpyridinium zwitterionic salts, via an exothermic reaction with 4-pyrrolidinopyridine.Synthesis of (S)-3-hydroxymethyl-2-methoxymethoxy-2′-(3-(3,5-bis(trifluoromethyl)phenyl)uryl-benzyl)-1,10-binaphthalene.Synthesis of 1-[3,5-bis(trifluoromethyl) phenyl]-3-(2-pyridyl)thiourea, via reaction with 2-amino pyridine in MeCN.

Technology Process of 1-Isocyanato-3,5-bis(trifluoromethyl)benzene

There total 3 articles about 1-Isocyanato-3,5-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:

phosgene (75-44-5) + 3,5-Bis-(trifluoromethyl)aniline (328-74-5) → 3,5-ditrifluoromethylisocyanate (16588-74-2)

Guidance literature:

In ethyl acetate;

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 3,5-Bis-(trifluoromethyl)aniline (328-74-5) → 3,5-ditrifluoromethylisocyanate (16588-74-2)

Guidance literature:

With triethylamine; In tetrahydrofuran;

DOI:10.1021/jm301537p

Reference yield:

→ 3,5-ditrifluoromethylisocyanate (16588-74-2)

Guidance literature:

3,5-Bis-(trifluormethyl)-anilin (A(VIII)), Phosgen, Glyme, 80-83grad;

upstream raw materials:

phosgene

3,5-Bis-(trifluoromethyl)aniline

bis(trichloromethyl) carbonate

Downstream raw materials:

1-(3,5-Bis-trifluoromethyl-phenyl)-3-(2-hydroxy-4-methyl-phenyl)-urea

1-(3,5-Bis-trifluoromethyl-phenyl)-3-[2-hydroxy-5-(1,1,3,3-tetramethyl-butyl)-phenyl]-urea

1-(3,5-Bis-trifluoromethyl-phenyl)-3-(2-hydroxy-4,5-dimethyl-phenyl)-urea

(3,5-Bis-trifluoromethyl-phenyl)-carbamic acid 5-bromo-2-(4-chloro-phenoxy)-phenyl ester

Refernces

Chiral ureas and thioureas supported on polystyrene for enantioselective aza-Henry reactions under solvent-free conditions

10.1039/c4gc02474e

The research focuses on the development of novel bifunctional ureas and thioureas immobilized on sulfonylpolystryrene as recoverable and reusable organocatalysts for the enantioselective aza-Henry reaction under solvent-free conditions. The activity and stereoselection of these catalysts depend on the length of the tether connecting the active site and the polymer, with the catalyst derived from 1,6-hexane diamine showing the best performance. The supported catalysts are more effective than their soluble counterparts. Key chemicals involved in the research include various chiral triamines synthesized from 1,2- or 1,6-diamines and natural α-amino acids like L-valine, 3,5-bis(trifluoromethyl) phenyl isocyanate or isotiocyanate for the formation of ureas and thioureas, and nitroalkanes such as nitromethane as reactants in the aza-Henry reaction. The study also involves the use of different N-Boc aldimines with various substituents on the aryl group to test the generality of the reaction. The supported catalysts demonstrated good recyclability, maintaining enantioselection and showing only slight decreases in activity over multiple cycles.

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