4-Chloro-3-methylphenyl isocyanate

Base Information

• Chemical Name: 4-Chloro-3-methylphenyl isocyanate
• CAS No.: 51488-20-1
• Molecular Formula: C₈H₆ClNO
• Molecular Weight: 167.595
• Hs Code.: 2929100090
• European Community (EC) Number: 641-286-2
• Mol file: 51488-20-1.mol

Synonyms:4-Chloro-3-methylphenyl isocyanate;51488-20-1;1-chloro-4-isocyanato-2-methylbenzene;4-Chloro-3-methylphenylisocyanate;SCHEMBL3922528;CXYBLHZWJJNVQE-UHFFFAOYSA-N;GEO-00724;MFCD11101408;AKOS015995454;PS-10288;FT-0653674;EN300-275264;A828623;W-200404

Chemical Property of 4-Chloro-3-methylphenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.0315mmHg at 25°C
• Refractive Index: 1.543
• Boiling Point: 243.8 °C at 760 mmHg
• Flash Point: 92.1 °C
• PSA: 29.43000
• Density: 1.17 g/cm³
• LogP: 2.61570
• Sensitive.: Moisture Sensitive
• Water Solubility.: Hydrolyzes with water.
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 167.0137915
• Heavy Atom Count: 11
• Complexity: 177

Purity/Quality:

98%min ^*data from raw suppliers

4-Chloro-3-methylphenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)N=C=O)Cl
• Uses: It is employed as a intermediates for pharmaceutical.

Technology Process of 4-Chloro-3-methylphenyl isocyanate

There total 2 articles about 4-Chloro-3-methylphenyl 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: 90.0%

phosgene (75-44-5) + 3-methyl-4-chloroaniline (7149-75-9) → 1-chloro-4-isocyanato-2-methylbenzene (51488-20-1)

Guidance literature:

With triethylamine; In dichloromethane; toluene; at -20 - 25 ℃; for 4.08333h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.7b00932

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 3-methyl-4-chloroaniline (7149-75-9) → 1-chloro-4-isocyanato-2-methylbenzene (51488-20-1)

Guidance literature:

In dichloromethane; for 0.25h;

DOI:10.1016/j.ejmech.2017.10.008

Reference yield:

1-chloro-4-isocyanato-2-methylbenzene (51488-20-1) → C8H8ClNO2

Guidance literature:

With water; at 100 ℃; for 12h; Sealed tube;

DOI:10.1016/j.tetlet.2021.153550

upstream raw materials:

bis(trichloromethyl) carbonate

3-methyl-4-chloroaniline

phosgene

Refernces

• 1、 Sun, Ying,Shan, Yuanyuan,Li, Chuansheng,Si, Ru,Pan, Xiaoyan,Wang, Binghe,Zhang, Jie. "Discovery of novel anti-angiogenesis agents. Part 8: Diaryl thiourea bearing 1H-indazole-3-amine as multi-target RTKs inhibitors". . p. 373 - 385. Retrieved 2017/10/16.