2-Chlorobenzoyl isocyanate

Base Information

• Chemical Name: 2-Chlorobenzoyl isocyanate
• CAS No.: 4461-34-1
• Molecular Formula: C8H4ClNO2
• Molecular Weight: 181.578
• Hs Code.: 2929109000
• DSSTox Substance ID: DTXSID70433109
• Mol file: 4461-34-1.mol

Synonyms:2-CHLOROBENZOYL ISOCYANATE;4461-34-1;chlorobenzoyl isocyanate;2-chlorobenzoylisocyanate;o-chlorobenzoyl isocyanate;SCHEMBL2844572;DTXSID70433109;ZTUIVBFRTPPWEZ-UHFFFAOYSA-N;MFCD10566392;AKOS006303595;AS-16158;A918655

Chemical Property of 2-Chlorobenzoyl isocyanate

Chemical Property:

• Vapor Pressure: 0.022mmHg at 25°C
• Refractive Index: 1.568
• Boiling Point: 249.995 °C at 760 mmHg
• Flash Point: 95.125 °C
• PSA: 46.50000
• Density: 1.285 g/cm³
• LogP: 1.81600
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 180.9930561
• Heavy Atom Count: 12
• Complexity: 223

Purity/Quality:

98%Min ^*data from raw suppliers

2-ChlorobenzoylIsocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Chlorobenzoyl isocyanate

There total 10 articles about 2-Chlorobenzoyl 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: 90.6%

sodium isocyanate (917-61-3) + o-chlorobenzoyl chloride (609-65-4) → 2-chlorobenzoyl isocyanate (4461-34-1)

Guidance literature:

With toluene-4-sulfonic acid; zinc(II) chloride; In chlorobenzene; at 40 - 60 ℃; for 8h;

Reference yield: 88.27%

bis(trichloromethyl) carbonate (32315-10-9) + 2-chlorobenzamide (609-66-5) → 2-chlorobenzoyl isocyanate (4461-34-1)

Guidance literature:

In chlorobenzene; at -5 - 128 ℃; for 2.5h;

Reference yield: 82.0%

1,1-Bis-(2-chloro-benzoyl)-3,3-dimethyl-urea (104417-75-6) → N,N-dimethyl-o-chlorobenzamide (6526-67-6) + 2-chlorobenzoyl isocyanate (4461-34-1)

Guidance literature:

at 170 - 180 ℃; under 0.7 Torr;

upstream raw materials:

oxalyl dichloride

2-chlorobenzamide

sodium isocyanate

o-chlorobenzoyl chloride

Downstream raw materials:

2-Chlorallyl-N-(2-chlor-benzoyl)-carbamat

1-(2-Chloro-benzoyl)-3-(4-trifluoromethylsulfanyl-phenyl)-urea

1-(2-Chloro-benzoyl)-3-[3-chloro-4-(2-chloro-1,1,2-trifluoro-ethoxy)-phenyl]-urea

1-(2-Chloro-benzoyl)-3-(3-chloro-4-trifluoromethoxy-phenyl)-urea

Refernces

• 1、 Bai, Ping,Cheng, Yao,Lu, Xiaoxia,Yang, Jian,Zhang, Qi,Zheng, Cheng. "Design, Synthesis, and Insecticidal Activity of Novel Doramectin Derivatives Containing Acylurea and Acylthiourea Based on Hydrogen Bonding". . p. 5806 - 5815. Retrieved 2020/06/19.
• 2、 Chen, Peiqi,Song, Xiangmin,Fan, Yongmei,Kong, Weihao,Zhang, Hao,Sun, Ranfeng. "Investigation of novel pesticides with insecticidal and antifungal activities: Design, synthesis and SAR studies of benzoylpyrimidinylurea derivatives". . . Retrieved 2018/09/10.