2-(Trifluoromethyl)phenyl isocyanate

Base Information

• Chemical Name: 2-(Trifluoromethyl)phenyl isocyanate
• CAS No.: 2285-12-3
• Molecular Formula: C8H4F3NO
• Molecular Weight: 187.121
• Hs Code.: 29291090
• European Community (EC) Number: 218-925-5
• UNII: UWK587J8BW
• DSSTox Substance ID: DTXSID10177393
• Nikkaji Number: J169D
• Mol file: 2285-12-3.mol

Synonyms:2-(Trifluoromethyl)phenyl isocyanate;2285-12-3;1-Isocyanato-2-(trifluoromethyl)benzene;alpha,alpha,alpha-Trifluoro-o-tolyl isocyanate;Benzene, 1-isocyanato-2-(trifluoromethyl)-;2-(TRIFLUOROMETHyl)phenylisoCYANATE;o-Trifluoromethylphenylisocyanate;o-(Trifluoromethyl)phenyl isocyanate;BRN 0977056;UWK587J8BW;ISOCYANIC ACID, (alpha,alpha,alpha-TRIFLUORO-o-TOLYL) ESTER;EINECS 218-925-5;Isocyanic acid, .alpha.,.alpha.,.alpha.-trifluoro-o-tolyl ester;Isocyanatobenzotrifluoride;UNII-UWK587J8BW;trifluoro-o-tolyl isocyanate;SCHEMBL75112;trifluoromethyl-phenylisocyanate;2-trifluoromethylphenylisocyanate;2-Trifluoromethylphenylaisocyanate;DTXSID10177393;2-Trifluoromethylphenyl isocyanate;2-trifluoromethyl phenyl isocyanate;a,a,a-Trifluoro-o-tolyl isocyanate;1-isocyanato-2-trifluoromethylbenzene;GEO-02396;MFCD00002008;STL185625;1-isocyanato-2-trifluoromethyl-benzene;AKOS000195679;LS-84464;PS-10277;1-Isocyanato-2-(trifluoromethyl)benzene #;2-(Trifluoromethyl)phenyl isocyanate, 97%;FT-0612696;I0412;alpha,alpha,alpha,-trifluoro-o-tolylisocyanate;EN300-53734;D91143;Isocyanic Acid 2-(Trifluoromethyl)phenyl Ester;I+/-,I+/-,I+/--trifluoro-o-tolyl isocyanate;A816387;.alpha.,.alpha.,.alpha.-Trifluoro-o-tolyl isocyanate;F2160-0018

Chemical Property of 2-(Trifluoromethyl)phenyl isocyanate

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 0.723mmHg at 25°C
• Refractive Index: n20/D 1.4755(lit.)
• Boiling Point: 184.7 °C at 760 mmHg
• Flash Point: 69 °C
• PSA: 29.43000
• Density: 1.25 g/cm³
• LogP: 2.67270
• Storage Temp.: 0-6°C
• Sensitive.: Lachrymatory
• Water Solubility.: 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: 220

Purity/Quality:

98%,99%, ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T
• Statements: 36/37/38
• Safety Statements: 26-27-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(F)(F)F)N=C=O
• Uses: 2-(Trifluoromethyl)phenyl isocyanate is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.

Technology Process of 2-(Trifluoromethyl)phenyl isocyanate

There total 7 articles about 2-(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: 49.0%

phosgene (75-44-5) + C10H14F3NSi → o-trifluoromethyl-phenylisocyanate (2285-12-3)

Guidance literature:

In toluene; at 15 - 20 ℃; for 1h;

DOI:10.1134/S1070363206010208

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 2-(trifluoromethyl)benzenamine (88-17-5) → o-trifluoromethyl-phenylisocyanate (2285-12-3)

Guidance literature:

DOI:10.1021/jf063271n

Reference yield:

1,1'-carbonyldiimidazole (530-62-1) + 2-(trifluoromethyl)benzenamine (88-17-5) → o-trifluoromethyl-phenylisocyanate (2285-12-3)

Guidance literature:

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

DOI:10.1016/j.bmc.2017.12.048

upstream raw materials:

phosgene

2-(trifluoromethyl)benzenamine

trichloromethyl chloroformate

bis(trichloromethyl) carbonate

Downstream raw materials:

3-(2-trifluoromethyl-phenyl)-6,7-dihydro-5H-cyclopenta[e][1,3]oxazine-2,4-dione

N,N'-Bis<2-(trifluoromethyl)phenyl>urea

C₁₅H₁₂F₃N₅O₃S

C₁₅H₁₂F₃N₅O₃

Refernces

• 1、 Qin, Mingze,Yan, Shuang,Wang, Lei,Zhang, Haotian,Zhao, Yanfang,Wu, Shasha,Wu, Di,Gong, Ping. "Discovery of novel diaryl urea derivatives bearing a triazole moiety as potential antitumor agents". . p. 1 - 13. Retrieved 2016/03/22.
• 2、 Zhu, You-Quan,Wu, Chao,Li, Hua-Bin,Zou, Xiao-Mao,Si, Xue-Kai,Hu, Fang-Zhong,Yang, Hua-Zheng. "Design, synthesis, and quantitative structure-activity relationship study of herbicidal analogues of pyrazolo[5,1-d][1,2,3,5]tetrazin-4(3H)ones". experimental part. p. 1364 - 1369. Retrieved 2009/09/06.