2-Chloro-5-(trifluoromethyl)phenyl isocyanate

Base Information

• Chemical Name: 2-Chloro-5-(trifluoromethyl)phenyl isocyanate
• CAS No.: 50528-86-4
• Molecular Formula: C8H3ClF3NO
• Molecular Weight: 221.566
• Hs Code.: 2929109000
• European Community (EC) Number: 625-594-4
• DSSTox Substance ID: DTXSID50369816
• Mol file: 50528-86-4.mol

Synonyms:50528-86-4;2-Chloro-5-(trifluoromethyl)phenyl isocyanate;1-chloro-2-isocyanato-4-(trifluoromethyl)benzene;Isocyanic Acid 2-Chloro-5-(trifluoromethyl)phenyl Ester;2-chloro-5-trifluoromethylphenyl isocyanate;SCHEMBL58769;Benzene, 1-chloro-2-isocyanato-4-(trifluoromethyl)-;DTXSID50369816;BCP28998;BBL037675;GEO-00820;MFCD00037029;STK502578;AKOS005171112;2-chloro-5-trifluoromethylphenylisocyanate;VS-14361;2-chloro-5-trifluoromethyl-phenyl isocyanate;C2258;FT-0618071;5-Trifluoro methyl-2-chloro phenyl isocyanate;D83884;EN300-146915;1-chloro-2-isocyanato-4-trifluoromethyl-benzene;A828151;2-Chloro-5-(trifluoromethyl)phenyl isocyanate, 97%;W-200396;Isocyanic Acid 2-Chloro-5-(trifluoromethyl)phenyl Ester pound>>1-chloro-2-isocyanato-4-(trifluoromethyl)benzene

Chemical Property of 2-Chloro-5-(trifluoromethyl)phenyl isocyanate

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Refractive Index: n20/D 1.489(lit.)
• Boiling Point: 195.3 °C at 760 mmHg
• Flash Point: 92.2 °C
• PSA: 29.43000
• Density: 1.4 g/cm³
• LogP: 3.32610
• Storage Temp.: 0-10°C
• 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:

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

2-Chloro-5-(trifluoromethyl)phenyl Isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi, C
• Hazard Codes: Xn,Xi,C
• Statements: 20/21/22-36/37/38-42-20/22
• Safety Statements: 23-26-45-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)N=C=O)Cl

Technology Process of 2-Chloro-5-(trifluoromethyl)phenyl isocyanate

There total 2 articles about 2-Chloro-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:

bis(trichloromethyl) carbonate (32315-10-9) + 3-amino-4-chlorobenzotrifluoride (121-50-6) → 2-chloro-5-(trifluoromethyl)phenyl isocyanate (50528-86-4)

Guidance literature:

DOI:10.1021/jf063271n

Reference yield:

→ 2-chloro-5-(trifluoromethyl)phenyl isocyanate (50528-86-4)

Guidance literature:

2-Chlor-5-trifluormethyl-anilin (A(I)), Phosgen, Glyme, 80-83grad;

Reference yield: 98.0%

piperazine (110-85-0) + 2-chloro-5-(trifluoromethyl)phenyl isocyanate (50528-86-4) → 1,4-bis[(2-chloro-5-trifluoromethylphenyl)aminocarbonyl]piperazine

Guidance literature:

With pyridine; In dichloromethane; at 20 ℃;

DOI:10.1016/j.ejmech.2019.111840

upstream raw materials:

bis(trichloromethyl) carbonate

3-amino-4-chlorobenzotrifluoride

Downstream raw materials:

N-(2-chloro-5-trifluoromethyl-phenyl)-N'-(3,4-dichloro-phenyl)-urea

(2-Chloro-5-trifluoromethyl-phenyl)-carbamic acid 4-bromo-5-chloro-2-(2,4-dichloro-phenoxy)-phenyl ester

(2-Chloro-5-trifluoromethyl-phenyl)-carbamic acid 3-methoxycarbonylamino-phenyl ester

NS1738

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.