2,3,5,6-Tetrachlorophenyl isocyanate

Base Information

• Chemical Name: 2,3,5,6-Tetrachlorophenyl isocyanate
• CAS No.: 40398-02-5
• Molecular Formula: C7HCl4NO
• Molecular Weight: 256.90100
• Hs Code.: 2929109000
• European Community (EC) Number: 622-729-9
• DSSTox Substance ID: DTXSID00391945
• Mol file: 40398-02-5.mol

Synonyms:2,3,5,6-Tetrachlorophenyl isocyanate;40398-02-5;1,2,4,5-tetrachloro-3-isocyanatobenzene;SCHEMBL3837324;DTXSID00391945;AKOS015912759

Chemical Property of 2,3,5,6-Tetrachlorophenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.000336mmHg at 25°C
• Melting Point: 62-64oC(lit.)
• Boiling Point: 319.6oC at 760 mmHg
• Flash Point: 127.5oC
• PSA: 29.43000
• Density: 1.64g/cm3
• LogP: 4.26750
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 256.878274
• Heavy Atom Count: 13
• Complexity: 217

Purity/Quality:

98%Min ^*data from raw suppliers

2,3,5,6-TETRACHLOROPHENYL ISOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=C(C(=C1Cl)Cl)N=C=O)Cl)Cl

Technology Process of 2,3,5,6-Tetrachlorophenyl isocyanate

There total 3 articles about 2,3,5,6-Tetrachlorophenyl 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:

phosgene (75-44-5) + 2,3,5,6-tetrachloroaniline (3481-20-7) → 2,3,5,6-tetrachlorophenyl isocyanate (40398-02-5)

Guidance literature:

With triethylamine; In 1,2-dichloro-ethane;

Reference yield:

phosgene (75-44-5) + 2,3,5,6-tetrachloroaniline (3481-20-7) + tetramethylurea (632-22-4) → 2,3,5,6-tetrachlorophenyl isocyanate (40398-02-5)

Guidance literature:

In toluene;

Reference yield:

→ 2,3,5,6-tetrachlorophenyl isocyanate (40398-02-5)

Guidance literature:

upstream raw materials:

phosgene

2,3,5,6-tetrachloroaniline

tetramethylurea

Downstream raw materials:

2-Hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enecarboxylic acid (2,3,5,6-tetrachloro-phenyl)-amide

2-Hydroxy-6-oxo-cyclohex-1-enecarboxylic acid (2,3,5,6-tetrachloro-phenyl)-amide

Refernces