2-Chloro-4-(trifluoromethyl)phenyl isocyanate

Base Information

• Chemical Name: 2-Chloro-4-(trifluoromethyl)phenyl isocyanate
• CAS No.: 51488-22-3
• Molecular Formula: C8H3ClF3NO
• Molecular Weight: 221.566
• Hs Code.: 2929109000
• European Community (EC) Number: 628-710-1
• DSSTox Substance ID: DTXSID00408340
• Mol file: 51488-22-3.mol

Synonyms:2-Chloro-4-(trifluoromethyl)phenyl isocyanate;51488-22-3;2-chloro-1-isocyanato-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenyl;SCHEMBL162605;DTXSID00408340;GEO-00819;MFCD01863685;AKOS009159411;2-chloro-4-trifluoromethylphenylisocyanate;BS-42240;2-Chloro-4-trifluoromethylphenyl isocyanate;2-chloro-4-trifluoromethyl-phenyl isocyanate;EN300-271047;2-chloro-4-(trifluoromethyl)-1-isocyanatobenzene;2-Chloro-4-(trifluoromethyl)phenyl isocyanate, 98%

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

Chemical Property:

• Vapor Pressure: 0.336mmHg at 25°C
• Refractive Index: 1.487
• Boiling Point: 199.7 °C at 760 mmHg
• Flash Point: 74.6 °C
• PSA: 29.43000
• Density: 1.4 g/cm³
• LogP: 3.32610
• 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%Min ^*data from raw suppliers

2-Chloro-4-(trifluoromethyl)phenyl isocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 2 articles about 2-Chloro-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:

bis(trichloromethyl) carbonate (32315-10-9) + 2-chloro-4-(trifluoromethyl)aniline (39885-50-2) → 2-chloro-4-(trifluoromethyl)phenyl isocyanate (51488-22-3)

Guidance literature:

With triethylamine; In tetrahydrofuran;

DOI:10.1021/jm301537p

Reference yield:

→ 2-chloro-4-(trifluoromethyl)phenyl isocyanate (51488-22-3)

Guidance literature:

Reference yield: 98.0%

Chloroiodomethane (593-71-5) + 2-chloro-4-(trifluoromethyl)phenyl isocyanate (51488-22-3) → 2-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

Guidance literature:

With methyllithium; lithium bromide; In diethyl ether; at -78 ℃; for 0.5h; chemoselective reaction;

DOI:10.1055/s-0034-1379209

upstream raw materials:

bis(trichloromethyl) carbonate

2-chloro-4-(trifluoromethyl)aniline

Downstream raw materials:

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

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

(R)-3-(3-(2-chloro-4-(trifluoromethyl)phenyl)ureido)-4-(trimethylammonio)butanoate

ethyl 4-(4-(3-(2-chloro-4-(trifluoromethyl)phenyl)ureido)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Refernces

• 1、 Yang, Ling-Ling,Li, Guo-Bo,Ma, Shuang,Zou, Chan,Zhou, Shu,Sun, Qi-Zheng,Cheng, Chuan,Chen, Xin,Wang, Li-Jiao,Feng, Shan,Li, Lin-Li,Yang, Sheng-Yong. "Structure-activity relationship studies of pyrazolo[3,4-d]pyrimidine derivatives leading to the discovery of a novel multikinase inhibitor that potently inhibits FLT3 and VEGFR2 and evaluation of its activity against acute myeloid leukemia in vitro and in vivo". . p. 1641 - 1655. Retrieved 2013/04/10.