4-(Trifluoromethyl)phenyl isocyanate

Base Information

• Chemical Name: 4-(Trifluoromethyl)phenyl isocyanate
• CAS No.: 1548-13-6
• Molecular Formula: C8H4F3NO
• Molecular Weight: 187.121
• Hs Code.: 29291090
• European Community (EC) Number: 216-284-6
• DSSTox Substance ID: DTXSID20935067
• Nikkaji Number: J206.772B
• Mol file: 1548-13-6.mol

Synonyms:4-(Trifluoromethyl)phenyl isocyanate;1548-13-6;1-isocyanato-4-(trifluoromethyl)benzene;4-(Trifluoromethyl)phenylisocyanate;alpha,alpha,alpha-Trifluoro-p-tolyl isocyanate;4-Trifluoromethylphenyl isocyanate;Benzene, 1-isocyanato-4-(trifluoromethyl)-;Trifluoromethylphenyl isocyanate;EINECS 216-284-6;MFCD00002028;1-isocyanato-4-trifluoromethyl-benzene;p-Trifluoromethylphenylisocyanate;Isocyanic Acid 4-(Trifluoromethyl)phenyl Ester;trifluoro-p-tolyl isocyanate;para-Isocyanatbenzotrifluorid;SCHEMBL160983;4-trifloromethylphenylisocyanate;4-trifluoromethylphenylisocyanate;p-trifluoromethyl-phenylisocyanate;4-trifluoromethyl phenylisocyanate;4-trifluoromethyl-phenylisocyanate;DTXSID20935067;p-trifluoromethyl-phenyl isocyanate;4-trifluoromethyl phenyl isocyanate;4-trifluoromethyl-phenyl isocyanate;4-(Trifluoromethyl)penyl isocyanate;4-(trifiuoromethyl)phenyl isocyanate;para-Trifluoromethylphenyl isocyanate;1-isocyanato-4-trifluoromethylbenzene;BBL104424;GEO-02386;STK504634;4-(trifluoro-methyl)phenyl isocyanate;1-isocyanato-4-trifluoromethyl benzene;AKOS000183345;AB00188;AM62609;PS-10278;4-(Trifluoromethyl)phenyl isocyanate, 99%;LS-191098;alpha,alpha,alpha-trifluoro-p-tolylisocyanate;FT-0618813;T2403;EN300-53738;A21660;W-200137;.alpha.,.alpha.,.alpha.-Trifluoro-p-tolyl isocyanate;2(3H)-Furanone, dihydro-3-(2,2,2-trifluoroacetyl)-;F2160-0019;4-?(Trifluoromethyl)?phenyl Isocyanate;Trifluoro-p-tolyl Isocyanate

Chemical Property of 4-(Trifluoromethyl)phenyl isocyanate

Chemical Property:

• Appearance/Colour: Clear colorless liquid
• Vapor Pressure: 1.33mmHg at 25°C
• Melting Point: 58.5°C
• Refractive Index: n20/D 1.471
• Boiling Point: 172.5 °C at 760 mmHg
• Flash Point: 70 °C
• PSA: 29.43000
• Density: 1.25 g/cm³
• LogP: 2.67270
• Storage Temp.: 2-8°C
• Sensitive.: Lachrymatory
• Water Solubility.: It hydrolyzes in water.
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 187.02449824
• Heavy Atom Count: 13
• Complexity: 212

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xn, T
• Hazard Codes: Xn,T
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(F)(F)F)N=C=O
• Uses: 4-(Trifluoromethyl)phenyl isocyanate has been used in the synthesis of fluorescent photoinduced electron transfer (PET) chemosensors and 2-ethyl-6-[(4-trifluoromethylphenylcarbamoyl)hydrazino]-benzo[de]iso-quinoline-1,3-dione, an amidourea-based sensor for anions. It has also been used in the synthesis of 1,8-naphthalimide based colorimetric and fluorescent sensor for anions.

Technology Process of 4-(Trifluoromethyl)phenyl isocyanate

There total 20 articles about 4-(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: 88.0%

4-(trifluoromethyl)phenylcarbamayl fluoride (54041-82-6) → p-trifluoromethyl-phenylisocyanate (1548-13-6)

Guidance literature:

In chlorobenzene; at 132 ℃; for 2h; Glovebox;

DOI:10.1016/j.jfluchem.2015.05.007

Reference yield: 80.0%

4-trifluoromethylphenylamine (455-14-1) + bis(trichloromethyl) carbonate (32315-10-9) → p-trifluoromethyl-phenylisocyanate (1548-13-6)

Guidance literature:

In chloroform; at 20 ℃; for 3h; Cooling with ice;

DOI:10.1038/ja.2016.42

Reference yield: 75.23%

→ p-trifluoromethyl-phenylisocyanate (1548-13-6)

Guidance literature:

In 1,2-dichloro-ethane; at 0 - 20 ℃; Reflux;

upstream raw materials:

phosgene

4-aminobenzotrifluoride hydrochloride

4-trifluoromethylphenylamine

trichloromethyl chloroformate

Downstream raw materials:

1-(2-Methoxy-phenyl)-3-(4-trifluoromethyl-phenyl)-urea

1-(2,4-Dichloro-phenyl)-3-(4-trifluoromethyl-phenyl)-urea

1-(o-tolyl)-3-(4-(trifluoromethyl)phenyl)urea

1-(4-Iodo-phenyl)-3-(4-trifluoromethyl-phenyl)-urea

Refernces

• 1、 Hou, Shicheng,Liang, Shishao,Zhang, Chao,Han, Yingmei,Liang, Jianhui,Hu, Hongyu,Zhang, Xingeng,Hu, Chun,Liu, Xiaoping,Zhang, Hong. "Design, synthesis and anticancer activity of a new series of n-aryl-n′-[4-(Pyridin-2-ylmethoxy)benzyl]urea derivatives". . . Retrieved 2021/06/25.
• 2、 Ruan, Banfeng,Zhang, Yuezhou,Tadesse, Solomon,Preston, Sarah,Taki, Aya C.,Jabbar, Abdul,Hofmann, Andreas,Jiao, Yaqing,Garcia-Bustos, Jose,Harjani, Jitendra,Le, Thuy Giang,Varghese, Swapna,Teguh, Silvia,Xie, Yiyue,Odiba, Jephthah,Hu, Min,Gasser, Robin B.,Baell, Jonathan. "Synthesis and structure-activity relationship study of pyrrolidine-oxadiazoles as anthelmintics against Haemonchus contortus". supporting information. . Retrieved 2020/02/04.