4-Chlorobenzyl isocyanate

Base Information

• Chemical Name: 4-Chlorobenzyl isocyanate
• CAS No.: 30280-44-5
• Molecular Formula: C8H6ClNO
• Molecular Weight: 167.595
• Hs Code.: 2929109000
• European Community (EC) Number: 626-062-4
• DSSTox Substance ID: DTXSID10391895
• Mol file: 30280-44-5.mol

Synonyms:4-Chlorobenzyl isocyanate;1-chloro-4-(isocyanatomethyl)benzene;30280-44-5;Benzene, 1-chloro-4-(isocyanatomethyl)-;4-chlorobenzylisocyanate;4-chloro-benzylisocyanate;4-chloro benzyl isocyanate;4-Chloro-benzyl isocyanate;SCHEMBL151739;4-Chlorobenzyl isocyanate, 97%;DTXSID10391895;OAXSVEFCBLZGCA-UHFFFAOYSA-N;1-Chloro-4-isocyanatomethyl-benzene;AKOS005208468;4-CHLOROBENZYL ISOCYANATE 97;EN300-237550;F2160-0004

Chemical Property of 4-Chlorobenzyl isocyanate

Chemical Property:

• Vapor Pressure: 0.0493mmHg at 25°C
• Refractive Index: n20/D 1.5460(lit.)
• Boiling Point: 233-234oC(lit.)
• Flash Point: >230 °F
• PSA: 29.43000
• Density: 1.265 g/mL at 25oC(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: 158

Purity/Quality:

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

1-Chloro-4-(isocyanatomethyl)benzene ^*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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1CN=C=O)Cl

Technology Process of 4-Chlorobenzyl isocyanate

There total 9 articles about 4-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: 100.0%

phosgene (75-44-5) + 4-chlorobenzylamine (104-86-9) → 4-chlorobenzyl isocyanate (30280-44-5)

Guidance literature:

In toluene;

Reference yield:

4-chlorophenylacetic Acid (1878-66-6) → 4-chlorobenzyl isocyanate (30280-44-5)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride

2: sodium azide / toluene / 1 h / Heating

With thionyl chloride; sodium azide; In toluene;

DOI:10.3797/scipharm.aut-01-204

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 4-chlorobenzylamine (104-86-9) → 4-chlorobenzyl isocyanate (30280-44-5)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at -80 ℃;

DOI:10.1039/b300557g

upstream raw materials:

4-Chlorphenylacetylazid

4-chlorobenzylamine

trichloromethyl chloroformate

bis(trichloromethyl) carbonate

Downstream raw materials:

p-Isocyanatobenzylphosphonsaeure-diaethylester

1-[3-(4-chloro-benzyl)-ureido]-cyclohexanecarboxylic acid benzyl ester

5-amino-1-(4-chlorobenzyl)-4-cyano-2-hydroxyimidazole

1-[3-(4-chloro-benzyl)-ureido]-cyclohexanecarboxylic acid ethyl ester