2,4,5-Trifluorophenyl isocyanate

Base Information

• Chemical Name: 2,4,5-Trifluorophenyl isocyanate
• CAS No.: 932710-67-3
• Molecular Formula: C7H2F3NO
• Molecular Weight: 173.094
• Hs Code.: 2929109000
• European Community (EC) Number: 693-612-8
• DSSTox Substance ID: DTXSID00584916
• Mol file: 932710-67-3.mol

Synonyms:2,4,5-Trifluorophenyl isocyanate;932710-67-3;1,2,4-TRIFLUORO-5-ISOCYANATOBENZENE;2,4,5-Trifluorophenylisocyanate;2,4,5-trifluoro-1-isocyanatobenzene;SCHEMBL160626;DTXSID00584916;FNPFGLMBBUHGAT-UHFFFAOYSA-N;MFCD09265169;2,4,5-trifluoro-1-isocyanato benzene;2,4,5-Trifluorophenyl isocyanate, 97%;EN300-272529;A856380

Chemical Property of 2,4,5-Trifluorophenyl isocyanate

Chemical Property:

• Refractive Index: n20/D 1.4780
• Boiling Point: 188.6±40.0 °C(Predicted)
• Flash Point: 60 °C
• PSA: 29.43000
• Density: 1.429 g/mL at 25 °C
• 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:

97% ^*data from raw suppliers

2,4,5-TRIFLUOROPHENYL ISOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 20/21-25-36/37/38
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1F)F)F)N=C=O

Technology Process of 2,4,5-Trifluorophenyl isocyanate

There total 1 articles about 2,4,5-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) + 2,4,5-trifluoroaniline (367-34-0) → 1,2,4-trifluoro-5-isocyanatobenzene (932710-67-3)

Guidance literature:

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

DOI:10.1016/j.bmc.2009.09.051

Reference yield: 89.0%

1,2,4-trifluoro-5-isocyanatobenzene (932710-67-3) + 1-(3-chloropyridin-2-yl)-N-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide → 2-(1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)ethyl (2,4,5-trifluorophenyl)carbamate

Guidance literature:

at 20 ℃;

DOI:10.1007/s11696-016-0012-8

Reference yield: 86.0%

1,2,4-trifluoro-5-isocyanatobenzene (932710-67-3) + 3-(difluoromethyl)-N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-1H-pyrazole-4-carboxamide → 2-(3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamido)-2-methylpropyl (2,4,5-trifluorophenyl)carbamate

Guidance literature:

In tetrahydrofuran; at 20 ℃;

DOI:10.1016/j.ejmech.2016.10.017

upstream raw materials:

phosgene

2,4,5-trifluoroaniline

Downstream raw materials:

1-(2-hydroxy-4-nitrophenyl)-3-(2,4,5-trifluorophenyl)urea

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