4-(Trifluoromethoxy)phenyl isocyanate

Base Information

• Chemical Name: 4-(Trifluoromethoxy)phenyl isocyanate
• CAS No.: 35037-73-1
• Molecular Formula: C8H4F3NO2
• Molecular Weight: 203.12
• Hs Code.: 29291090
• European Community (EC) Number: 252-328-0
• DSSTox Substance ID: DTXSID1067883
• Nikkaji Number: J289.882I
• Mol file: 35037-73-1.mol

Synonyms:4-(Trifluoromethoxy)phenyl isocyanate;35037-73-1;1-Isocyanato-4-(trifluoromethoxy)benzene;4-trifluoromethoxyphenylisocyanate;4-(Trifluoromethoxy)phenylisocyanate;Benzene, 1-isocyanato-4-(trifluoromethoxy)-;1-Isocyanato-4-trifluoromethoxy-benzene;p-(Trifluoromethoxy)phenyl isocyanate;C8H4F3NO2;MFCD00035702;Isocyanic Acid 4-(Trifluoromethoxy)phenyl Ester;4-Trifluoromethoxy phenylisocyanate;EINECS 252-328-0;EC 252-328-0;4-(trifluoromethoxy)benzenisocyanate;SCHEMBL180952;DTXSID1067883;p-trifluoromethoxyphenyl isocyanate;4-trifluoromethoxy-phenylisocyanate;4-trifluoromethoxyphenyl isocyanate;4-trifluoromethoxy-phenyl isocyanate;1-isocyanato-4-trifluoromethoxybenzene;4-(trifluoromethoxy)-phenyl isocyanate;AKOS005063774;p-(trifluoromethoxy)-phenyl isocyanate;AC-9801;AM62607;1-Isocyanato-4-(trifluoromethoxy)-benzene;1-Isocyanato-4-(trifluoromethoxy)benzene #;4-(Trifluoromethoxy)phenyl isocyanate, 98%;A6147;FT-0618819;T2487;D92603;EN300-117964;W-106694

Chemical Property of 4-(Trifluoromethoxy)phenyl isocyanate

Chemical Property:

• Appearance/Colour: clear colorless to slightly yellow liquid
• Vapor Pressure: 1.42hPa at 25℃
• Melting Point: -29 °C
• Refractive Index: n20/D 1.458(lit.)
• Boiling Point: 181.8 °C at 760 mmHg
• Flash Point: 70 °C
• PSA: 38.66000
• Density: 1.3 g/cm³
• LogP: 2.55250
• Storage Temp.: Refrigerator (+4°C)
• Sensitive.: Moisture Sensitive
• Water Solubility.: Reacts with water.
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 203.01941286
• Heavy Atom Count: 14
• Complexity: 227

Purity/Quality:

98% ^*data from raw suppliers

4-(Trifluoromethoxy)phenyl Isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 26-36-36/37-22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N=C=O)OC(F)(F)F
• Uses: 4-(Trifluoromethoxy)phenyl Isocyanate is a reactant in the synthesis of 4-aryl-7-hydroxyindoline-based P2Y1 antagonists as novel antiplatelet agents.

Technology Process of 4-(Trifluoromethoxy)phenyl isocyanate

There total 5 articles about 4-(Trifluoromethoxy)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: 99.0%

4-(trifluoromethoxy)aniline (461-82-5) + trichloromethyl chloroformate (503-38-8) → 1-isocyanato-4-trifluoromethoxy-benzene (35037-73-1)

Guidance literature:

In tetrahydrofuran; for 0.75h; Reflux;

Reference yield: 56.0%

bis(trichloromethyl) carbonate (32315-10-9) + 4-(trifluoromethoxy)aniline (461-82-5) → 1-isocyanato-4-trifluoromethoxy-benzene (35037-73-1)

Guidance literature:

With triethylamine; In dichloromethane; at -35 - 20 ℃; for 2h;

DOI:10.1039/c5ob01121c

Reference yield:

4-(trifluoromethoxy)aniline (461-82-5) + 1,1'-carbonyldiimidazole (530-62-1) → 1-isocyanato-4-trifluoromethoxy-benzene (35037-73-1)

Guidance literature:

In dimethyl sulfoxide; at 20 ℃; for 2h;

DOI:10.1016/j.bmc.2017.12.048

upstream raw materials:

4-(trifluoromethoxy)aniline

trichloromethyl chloroformate

4-(trifluoromethoxy)aniline hydrochloride

bis(trichloromethyl) carbonate

Downstream raw materials:

6-methyl-3-(4-trifluoromethoxy-phenyl)-[1,3]oxazine-2,4-dione

4-(trifluoromethoxy)-3',5'-bis(trifluoromethyl)carbanilide

1-(4-trifluoromethoxyphenyl)-5(1H,4H)-tetrazolone

Refernces

• 1、 Hou, Zhong-Wei,Xu, Hai-Chao. "Electrochemically Enabled Intramolecular Aminooxygenation of Alkynes via Amidyl Radical Cyclization". supporting information. p. 394 - 398. Retrieved 2020/03/04.
• 2、 Houston, Sevan D.,Fahrenhorst-Jones, Tyler,Xing, Hui,Chalmers, Benjamin A.,Sykes, Melissa L.,Stok, Jeanette E.,Farfan Soto, Clementina,Burns, Jed M.,Bernhardt, Paul V.,De Voss, James J.,Boyle, Glen M.,Smith, Maree T.,Tsanaktsidis, John,Savage, G. Paul,Avery, Vicky M.,Williams, Craig M.. "The cubane paradigm in bioactive molecule discovery: Further scope, limitations and the cyclooctatetraene complement". supporting information. p. 6790 - 6798. Retrieved 2019/07/22.