3-Fluoro-5-(trifluoromethyl)phenyl isocyanate

Base Information

• Chemical Name: 3-Fluoro-5-(trifluoromethyl)phenyl isocyanate
• CAS No.: 302912-19-2
• Molecular Formula: C8H3 F4 N O
• Molecular Weight: 205.112
• Hs Code.: 2929109000
• European Community (EC) Number: 623-624-0
• DSSTox Substance ID: DTXSID40392532
• Mol file: 302912-19-2.mol

Synonyms:3-Fluoro-5-(trifluoromethyl)phenyl isocyanate;302912-19-2;1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene;3-Fluoro-5-(trifluoromethyl)phenyl;Benzene, 1-fluoro-3-isocyanato-5-(trifluoromethyl)-;MFCD01863577;SCHEMBL60268;DTXSID40392532;BBL100487;GEO-01406;STL554281;AKOS005254500;3-fluoro-5-trifluoromethylphenylisocyanate;AS-19797;3-fluoro-5-trifluoromethylphenyl isocyanate;3-fluoro-5-(trifluoromethyl)phenylisocyanate;3-Fluoro-5-(trifluoromethyl)-phenylisocyanate;EN300-321313;F71746;3-Fluoro-5-(trifluoromethyl)phenyl isocyanate, 97%;W-200293

Chemical Property of 3-Fluoro-5-(trifluoromethyl)phenyl isocyanate

Chemical Property:

• Vapor Pressure: 1.33mmHg at 25°C
• Refractive Index: n20/D 1.446(lit.)
• Boiling Point: 164 °C(lit.)
• Flash Point: >230 °F
• PSA: 29.43000
• Density: 1.423 g/mL at 25 °C(lit.)
• LogP: 2.81180
• Storage Temp.: 2-8°C
• 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%,99%, ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C=C1N=C=O)F)C(F)(F)F
• Uses: 3-Fluoro-5-(trifluoromethyl)phenyl isocyanate is used as a reactant in the preparation of RIP1 kinase inhibitors for the treatment of pathologies associated with necroptosis.

Technology Process of 3-Fluoro-5-(trifluoromethyl)phenyl isocyanate

There total 1 articles about 3-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:

3-fluoro-5-trifluoromethylaniline (454-67-1) + trichloromethyl chloroformate (503-38-8) → 3-fluoro-5-(trifluoromethyl)phenyl isocyanate (302912-19-2)

Guidance literature:

With hydrogenchloride; In diethyl ether; toluene;

Reference yield: 97.0%

3-fluoro-5-(trifluoromethyl)phenyl isocyanate (302912-19-2) + 4-benzylamino-piperidine-1-carboxylic acid tert-butyl ester (206273-87-2) → tert-butyl 4-(1-benzyl-3-(3-fluoro-5-(trifluoromethyl)phenyl)-ureido)piperidine-1-carboxylate

Guidance literature:

In dichloromethane; at 20 ℃; for 16h;

DOI:10.1021/acs.jmedchem.7b01282

Reference yield: 90.0%

3-fluoro-5-(trifluoromethyl)phenyl isocyanate (302912-19-2) + tert-butyl (1R,3s,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate (744183-20-8,174486-93-2) → C20H25F4N3O3 (1006867-19-1)

Guidance literature:

With triethylamine; In dichloromethane;

DOI:10.1016/j.bmcl.2007.10.109

upstream raw materials:

3-fluoro-5-trifluoromethylaniline

trichloromethyl chloroformate

Downstream raw materials:

4-[1-(4-cyclohexylphenyl)-3-(3-fluoro-5-trifluoromethylphenyl)ureidomethyl]-N-(2H-tetrazol-5-yl)benzamide

C₂₅H₂₉F₄N₃O₂

C₂₀H₂₅F₄N₃O₃

C₂₃H₂₉F₄N₃O