4-(Trifluoromethylthio)phenyl isocyanate

Base Information

• Chemical Name: 4-(Trifluoromethylthio)phenyl isocyanate
• CAS No.: 24032-84-6
• Molecular Formula: C8H4 F3 N O S
• Molecular Weight: 219.187
• Hs Code.: 29309099
• European Community (EC) Number: 623-657-0
• DSSTox Substance ID: DTXSID80369889
• Mol file: 24032-84-6.mol

Synonyms:4-(Trifluoromethylthio)phenyl isocyanate;24032-84-6;1-isocyanato-4-(trifluoromethylsulfanyl)benzene;1-isocyanato-4-[(trifluoromethyl)sulfanyl]benzene;4-(Trifluoromethylthio)phenylisocyanate;MFCD00036025;4-[(trifluoromethyl)thio]phenyl isocyanate;1-Isocyanato-4-[(trifluoromethyl)thio]benzene;Benzene, 1-isocyanato-4-[(trifluoromethyl)thio]-;SCHEMBL1020679;DTXSID80369889;BBL103112;STL556922;AKOS005254838;4-(trifluoromethyl)thiophenyl isocyanate;4-(trifluoromethylthio) phenylisocyanate;4-trifluoromethylsulfanylphenyl isocyanate;PS-10269;FT-0616956;4-(Trifluoromethylthio)phenyl isocyanate, 98%;EN300-332535;J-015320

Chemical Property of 4-(Trifluoromethylthio)phenyl isocyanate

Chemical Property:

• Appearance/Colour: CLEAR COLOURLESS LIQUID
• Vapor Pressure: 1.58E-05mmHg at 25°C
• Refractive Index: n20/D 1.511(lit.)
• Boiling Point: 174.6°Cat760mmHg
• Flash Point: 59.4°C
• PSA: 54.73000
• Density: 1.34g/cm³
• LogP: 3.26580
• Storage Temp.: Keep Cold
• Sensitive.: Moisture Sensitive
• Water Solubility.: It hydrolyzes with water.
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 218.99656941
• Heavy Atom Count: 14
• Complexity: 229

Purity/Quality:

97% ^*data from raw suppliers

4-(Trifluoromethylthio)phenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,T,Xi
• Hazard Codes: Xn,T,Xi
• 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(=CC=C1N=C=O)SC(F)(F)F

Technology Process of 4-(Trifluoromethylthio)phenyl isocyanate

There total 4 articles about 4-(Trifluoromethylthio)phenyl 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: 73.0%

→ 4-trifluorothiophenyl isocyanate + 4-(Trifluoromethylthio)phenyl isocyanate (24032-84-6)

Guidance literature:

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + thioorthocarbonotrifluoridic acid 4-amino-phenyl ester (372-16-7) → 4-(Trifluoromethylthio)phenyl isocyanate (24032-84-6)

Guidance literature:

With triethylamine; In toluene; at 70 ℃; for 2.25h;

Reference yield:

thioorthocarbonotrifluoridic acid 4-amino-phenyl ester (372-16-7) + trichloromethyl chloroformate (503-38-8) → 4-(Trifluoromethylthio)phenyl isocyanate (24032-84-6)

Guidance literature:

In toluene; at -20 - 20 ℃; for 4h; Heating / reflux;

upstream raw materials:

thioorthocarbonotrifluoridic acid 4-amino-phenyl ester

trichloromethyl chloroformate

bis(trichloromethyl) carbonate

Downstream raw materials:

5,5-dimethyl-3-{4-[(trifluoromethyl)-thio]phenyl}imidazolidine-2,4-dione