2,3,4-Trifluorophenyl isocyanate

Base Information

• Chemical Name: 2,3,4-Trifluorophenyl isocyanate
• CAS No.: 190774-58-4
• Molecular Formula: C7H2F3NO
• Molecular Weight: 173.094
• Hs Code.: 2929109000
• European Community (EC) Number: 623-676-4
• DSSTox Substance ID: DTXSID90369890
• Mol file: 190774-58-4.mol

Synonyms:2,3,4-Trifluorophenyl isocyanate;190774-58-4;1,2,3-trifluoro-4-isocyanatobenzene;2,3,4-TRIFLUOROPHENylisoCYANATE;Benzene, 1,2,3-trifluoro-4-isocyanato-;SCHEMBL162877;DTXSID90369890;LSKOUPSEWMJCEP-UHFFFAOYSA-N;MFCD00673052;2,3,4-trifluoro-1-isocyanatobenzene;AKOS009157011;1-isocyanato-2,3,4-trifluoro benzene;2,3,4-Trifluorophenyl isocyanate, 97%;FT-0609389;EN300-144959;J-012320;F8883-2749

Chemical Property of 2,3,4-Trifluorophenyl isocyanate

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.513mmHg at 25°C
• Refractive Index: n20/D 1.478(lit.)
• Boiling Point: 191.5 °C at 760 mmHg
• Flash Point: 62.2 °C
• PSA: 29.43000
• Density: 1.35 g/cm³
• LogP: 2.07120
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 173.00884817
• Heavy Atom Count: 12
• Complexity: 205

Purity/Quality:

98%Min ^*data from raw suppliers

2,3,4-Trifluorophenyl isocyanate 97% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1N=C=O)F)F)F
• Uses: 1,2,3-Trifluoro-4-isocyanatobenzene is used as a reactant in the preparation and SAR of urea derivatives as anti-tuberculosis agents.

Technology Process of 2,3,4-Trifluorophenyl isocyanate

There total 1 articles about 2,3,4-Trifluorophenyl isocyanate 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) + 2,3,4-trifluoroaniline (3862-73-5) → 2,3,4-trifluorophenyl isocyanate (190774-58-4)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; toluene; at 0 - 20 ℃;

DOI:10.1016/j.bmc.2009.09.051

Reference yield: 100.0%

2,3,4-trifluorophenyl isocyanate (190774-58-4) + amantadine hydrochloride (665-66-7,13878-11-0) → 1-(adamantan-1-yl)-3-(2,3,4-trifluorophenyl)urea (1338780-86-1)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; Inert atmosphere;

DOI:10.1016/j.bmc.2019.115078

Reference yield: 99.0%

2,3,4-trifluorophenyl isocyanate (190774-58-4) + 2,6,6-trimethylbicyclo[3.1.1]hept-3-ylamine (17371-27-6) → 1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)urea (1338780-89-4)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃;

DOI:10.1016/j.bmc.2011.07.034

upstream raw materials:

phosgene

2,3,4-trifluoroaniline

Downstream raw materials:

1-(2-hydroxy-4-nitrophenyl)-3-(2,3,4-trifluorophenyl)urea

2-adamantyl 2,3,4-trifluorophenylcarbamate

1-((6,6-dimethylbicyclo[3.1.1]heptan-2-yl)methyl)-3-(2,3,4-trifluorophenyl)urea

1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)urea

Refernces