2-Chlorobenzyl isocyanate

Base Information

• Chemical Name: 2-Chlorobenzyl isocyanate
• CAS No.: 55204-93-8
• Molecular Formula: C8H6 Cl N O
• Molecular Weight: 167.595
• Hs Code.: 2929109000
• European Community (EC) Number: 625-988-6
• DSSTox Substance ID: DTXSID40369865
• Nikkaji Number: J2.031.643H
• Mol file: 55204-93-8.mol

Synonyms:2-Chlorobenzyl isocyanate;55204-93-8;1-chloro-2-(isocyanatomethyl)benzene;2-CHLOROBENZylisoCYANATE;2chlorobenzylisocyanate;Benzene, 1-chloro-2-(isocyanatomethyl)-;o-Chlorobenzyl isocyanate;2-chlorobenzyl-isocyanate;SCHEMBL325486;2-Chlorobenzyl isocyanate, 97%;DTXSID40369865;IBRWLEYNCGRJLX-UHFFFAOYSA-N;1-chloro-2-isocyanatomethyl-benzene;MFCD00673061;AKOS009157237;EN300-270978;A830523

Chemical Property of 2-Chlorobenzyl isocyanate

Chemical Property:

• Vapor Pressure: 0.0493mmHg at 25°C
• Refractive Index: n20/D 1.547(lit.)
• Boiling Point: 238 °C(lit.)
• Flash Point: >230 °F
• PSA: 29.43000
• Density: 1.149 g/mL at 25 °C(lit.)
• LogP: 2.17580
• Storage Temp.: 2-8°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 167.0137915
• Heavy Atom Count: 11
• Complexity: 166

Purity/Quality:

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

2-Chlorobenzyl isocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Chlorobenzyl isocyanate

There total 2 articles about 2-Chlorobenzyl 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: 93.0%

bis(trichloromethyl) carbonate (32315-10-9) + 2-CHLOROBENZYLAMINE (89-97-4) → 2-chlorobenzyl isocyanate (55204-93-8)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water;

Reference yield:

clomazone (81777-89-1,89493-06-1) → C5H11NO4 + 2-Chlorobenzyl alcohol (17849-38-6) + 2-chloro-benzaldehyde (89-98-5) + 2-chlorobenzyl isocyanate (55204-93-8)

Guidance literature:

With sodium persulfate; Photolysis;

DOI:10.1111/j.1751-1097.2008.00467.x

Reference yield: 88.0%

ethyl chlorocarbonylacetate (36239-09-5) + 2-chlorobenzyl isocyanate (55204-93-8) → 1,3-bis[(2-chlorophenyl)methyl]2,4,6(1H,3H,5H)-pyrimidinetrione (960541-22-4)

Guidance literature:

2-chlorobenzyl isocyanate; 2-CHLOROBENZYLAMINE; In chloroform; for 1h;

ethyl chlorocarbonylacetate; In chloroform; at 70 ℃; for 2h;

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In chloroform; for 1h;

upstream raw materials:

bis(trichloromethyl) carbonate

2-CHLOROBENZYLAMINE

clomazone

Downstream raw materials:

C₁₀H₆Cl₃NO₃

1,3-bis[(2-chlorophenyl)methyl]2,4,6(1H,3H,5H)-pyrimidinetrione