4-Fluoro-3-(trifluoromethyl)phenyl isocyanate

Base Information

• Chemical Name: 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate
• CAS No.: 139057-86-6
• Molecular Formula: C8H3 F4 N O
• Molecular Weight: 205.11
• Hs Code.: 2929109000
• European Community (EC) Number: 626-076-0
• DSSTox Substance ID: DTXSID00369881
• Mol file: 139057-86-6.mol

Synonyms:4-Fluoro-3-(trifluoromethyl)phenyl isocyanate;139057-86-6;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;4-Fluoro-3-(trifluoromethyl)phenylisocyanate;Benzene, 1-fluoro-4-isocyanato-2-(trifluoromethyl)-;MFCD00673072;RACPREGABALIN;SCHEMBL60206;DTXSID00369881;GEO-01433;AKOS009157467;3-trifluoromethyl4-fluoro-phenylisocyanate;BS-21381;4-fluoro-3-trifluoromethylphenyl isocyanate;4-fluoro-3-(trifluoromethyl)phenyl isocynate;4-fluoro-3-trifluoromethyl-phenyl-isocyanate;FT-0643302;1-fluoro-4-isocyanato-2-trifluoromethylbenzene;EN300-271048;F71543;A807472;4-Fluoro-3-(trifluoromethyl)phenyl isocyanate, 97%;W-200112

Chemical Property of 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.85mmHg at 25°C
• Refractive Index: n20/D 1.461(lit.)
• Boiling Point: 181.5°Cat760mmHg
• Flash Point: 68.9°C
• PSA: 29.43000
• Density: 1.35g/cm³
• LogP: 2.81180
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 205.01507637
• Heavy Atom Count: 14
• Complexity: 246

Purity/Quality:

98%min ^*data from raw suppliers

4-Fluoro-3-(trifluoromethyl)phenyl isocyanate 97% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N=C=O)C(F)(F)F)F
• Uses: 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate may be used in the synthesis of the following:pyrazine and pyrimidine analogs of biarylaminesN-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N′-[4- fluoro-3-(trifluoromethyl)phenyl]-N-[2-(3(R)-hydroxy-1-pyrrolidinyl]ethyl]ureaN-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N′-[4- fluoro-3-(trifluoromethyl)phenyl]-N-[2-(4-methyl-1-piperazinyl)- ethyl]urea