4-Chloro-2-(trifluoromethyl)phenyl isocyanate

Base Information

• Chemical Name: 4-Chloro-2-(trifluoromethyl)phenyl isocyanate
• CAS No.: 16588-69-5
• Molecular Formula: C8H3ClF3NO
• Molecular Weight: 221.566
• Hs Code.: 29291090
• European Community (EC) Number: 625-436-4
• DSSTox Substance ID: DTXSID10369817
• Mol file: 16588-69-5.mol

Synonyms:4-Chloro-2-(trifluoromethyl)phenyl isocyanate;16588-69-5;4-chloro-1-isocyanato-2-(trifluoromethyl)benzene;4-Chloro-2-(trifluoromethyl)phenylisocyanate;Benzene, 4-chloro-1-isocyanato-2-(trifluoromethyl)-;SCHEMBL162277;DTXSID10369817;GEO-00822;MFCD00013873;AKOS009157858;AC-9797;PS-10271;4-chloro-2-trifluoromethylphenyl isocyanate;FT-0620258;4-chloro-2-(trifluoromethyl)-isocyanatobenzene;A21630;J-010234

Chemical Property of 4-Chloro-2-(trifluoromethyl)phenyl isocyanate

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.0263mmHg at 25°C
• Refractive Index: n20/D 1.501(lit.)
• Boiling Point: 247 °C at 760 mmHg
• Flash Point: 85.2 °C
• PSA: 29.43000
• Density: 1.4 g/cm³
• LogP: 3.32610
• Sensitive.: Moisture Sensitive
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 220.9855259
• Heavy Atom Count: 14
• Complexity: 250

Purity/Quality:

99% ^*data from raw suppliers

4-Chloro-1-isocyanato-2-(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 7-26-27-37/39-45-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)C(F)(F)F)N=C=O
• Uses: 4-Chloro-1-isocyanato-2-(trifluoromethyl)benzene is a reagent used in the synthesis of benzothiazole compounds targeting chemokine receptor 2 which ma be used in the treatment of antiinflammatory diseases.

Technology Process of 4-Chloro-2-(trifluoromethyl)phenyl isocyanate

There total 3 articles about 4-Chloro-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:

tetradecane (629-59-4) + 5-chloro-2-nitrotrifluoromethylbenzene (118-83-2) + palladium dichloride → 4-chloro-2-trifluoromethylphenylisocyanate (16588-69-5)

Guidance literature:

With pyridine; carbon monoxide; In chlorobenzene;

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 4-chloro-2-(trifluoromethyl)aniline (445-03-4) → 4-chloro-2-trifluoromethylphenylisocyanate (16588-69-5)

Guidance literature:

DOI:10.1021/jf063271n

Reference yield:

→ 4-chloro-2-trifluoromethylphenylisocyanate (16588-69-5)

Guidance literature:

4-Chlor-2-trifluormethyl-anilin (A(III)), Phosgen, Glyme, 80-83grad;

upstream raw materials:

tetradecane

5-chloro-2-nitrotrifluoromethylbenzene

bis(trichloromethyl) carbonate

4-chloro-2-(trifluoromethyl)aniline

Downstream raw materials:

(4-Chloro-2-trifluoromethyl-phenyl)-carbamic acid 3-methoxycarbonylamino-phenyl ester

1,1-Dibenzyl-3-(4-chloro-2-trifluoromethyl-phenyl)-urea

4-semicarbazone-3(S)-[2-(2-oxo-5-phenyl-3(R)-(4-chloro-2-trifluoromethylphenylcarbamoyloxymethyl)-2,3-dihydro-benzo[e][1,4]diazepin-1-yl)acetylamino]butyric acid tert-butyl ester

4-semicarbazone-3(S)-[2-(2-oxo-5-phenyl-3(S)-(4-chloro-2-trifluoromethylphenylcarbamoyloxymethyl)-2,3-dihydro-benzo[e][1,4]diazepin-1-yl)acetylamino]butyric acid tert-butyl ester

Refernces

• 1、 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.