2-Fluoro-5-(trifluoromethyl)phenyl isocyanate

Base Information

• Chemical Name: 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate
• CAS No.: 69922-27-6
• Molecular Formula: C8H3 F4 N O
• Molecular Weight: 205.112
• Hs Code.: 2929109000
• European Community (EC) Number: 622-958-4
• DSSTox Substance ID: DTXSID70369878
• Mol file: 69922-27-6.mol

Synonyms:2-Fluoro-5-(trifluoromethyl)phenyl isocyanate;69922-27-6;1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene;2-Fluoro-5-(trifluoromethyl)phenylisocyanate;Benzene, 1-fluoro-2-isocyanato-4-(trifluoromethyl)-;MFCD00673069;2-fluoro-5-trifluoromethylphenyl isocyanate;SCHEMBL58196;DTXSID70369878;BBL100815;GEO-01405;STL554609;AKOS005255655;AM62608;2-fluoro-5-trifluoromethylphenylisocyanate;MS-20078;2-Fluoro-5-(trifluoromethyl)phenyl isocyan;2-fluoro-5-trifluoromethyl-phenylisocyanate;2-fluoro-5-trifluoromethyl phenyl isocyanate;2-fluoro-5-trifluoromethyl-phenyl isocyanate;FT-0600792;1-fluoro-2-isocyanato-4-trifluoromethylbenzene;EN300-271081;1-fluoro-2-isocyanato-4-trifluoromethyl benzene;1-fluoro-2-isocyanato-4-trifluoromethyl-benzene;A836699;2-Fluoro-5-(trifluoromethyl)phenyl isocyanate, 97%;J-640253;W-200487

Chemical Property of 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate

Chemical Property:

• Appearance/Colour: Colorless to slightly yellow Liquid
• Vapor Pressure: 1.65mmHg at 25°C
• Refractive Index: n20/D 1.455(lit.)
• Boiling Point: 168 °C at 760 mmHg
• Flash Point: 63.5 °C
• PSA: 29.43000
• Density: 1.35 g/cm³
• LogP: 2.81180
• Sensitive.: Moisture Sensitive
• 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% ^*data from raw suppliers

2-Fluoro-5-(trifluoromethyl)phenyl isocyanate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,C,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(=C(C=C1C(F)(F)F)N=C=O)F
• Uses: Useful pharmaceutical building block for the preparation of ureas from amines.

Technology Process of 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate

There total 2 articles about 2-Fluoro-5-(trifluoromethyl)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:

4-fluoro-N1,N1-dimethylbenzene-1,3-diamine (192819-46-8) + bis(trichloromethyl) carbonate (32315-10-9) → 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene (69922-27-6)

Guidance literature:

With pyridine; at 5 - 20 ℃; for 18h;

Reference yield:

4-fluoro-N,N-dimethyl-3-nitroaniline (18542-98-8) → 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene (69922-27-6)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogen / palladium 10% on activated carbon / methanol / 0.5 h / 20 - 25 °C / 3750.38 Torr

2: pyridine / 18 h / 5 - 20 °C

With pyridine; hydrogen; palladium 10% on activated carbon; In methanol;

Reference yield: 98.8%

1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene (69922-27-6) + 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)aniline (214360-73-3) → N-(2-fluoro-5-trifluoromethylphenyl)-N'-[4-(4,4,5,5-tetramethyl-[1,3,2]-dioxaborolan-2-yl)phenyl]urea (796967-62-9)

Guidance literature:

In 1,2-dichloro-ethane; at 20 ℃;

upstream raw materials:

4-fluoro-N₁,N₁-dimethylbenzene-1,3-diamine

bis(trichloromethyl) carbonate

4-fluoro-N,N-dimethyl-3-nitroaniline

Downstream raw materials:

4-amino-3-(4-((2-fluoro-5-(trifluoromethyl)aminocarbonylamino)phenyl))-furo[3,2-c]pyridine

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-iodophenyl)urea

1-(2-fluoro-4-iodophenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea

Refernces