2,4,6-Tribromophenyl isocyanate

Base Information

• Chemical Name: 2,4,6-Tribromophenyl isocyanate
• CAS No.: 826-97-1
• Molecular Formula: C7H2Br3NO
• Molecular Weight: 355.80900
• Hs Code.: 2929109000
• European Community (EC) Number: 622-064-4
• DSSTox Substance ID: DTXSID40392012
• Mol file: 826-97-1.mol

Synonyms:2,4,6-tribromophenyl isocyanate

Chemical Property of 2,4,6-Tribromophenyl isocyanate

Chemical Property:

• Vapor Pressure: 6.25E-05mmHg at 25°C
• Melting Point: 94-97oC(lit.)
• Boiling Point: 345.2oC at 760 mmHg
• Flash Point: 162.6oC
• PSA: 29.43000
• Density: 2.27g/cm3
• LogP: 3.94140
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 354.76660
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

98%Min ^*data from raw suppliers

2,4,6-Tribromophenyl isocyanate 97% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1Br)N=C=O)Br)Br

Technology Process of 2,4,6-Tribromophenyl isocyanate

There total 4 articles about 2,4,6-Tribromophenyl 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: 45.0%

carbon monoxide (201230-82-2) + 2,4,6-tribromonitrobenzene (3463-40-9) → 1,3,5-tribromo-2-isocyanatobenzene (826-97-1)

Guidance literature:

bis(tetrahydrofurane)oxovanadium(IV) dichloride; (Bu4N); In 1,2-dichloro-benzene; at 120 ℃; under 750.06 Torr; Rate constant;

Reference yield:

phosgene (75-44-5) + 2,4,6-tribromo-aniline; hydrochloride (50522-41-3) → 1,3,5-tribromo-2-isocyanatobenzene (826-97-1)

Guidance literature:

With chlorobenzene;

DOI:10.1021/ja01170a507

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 2,4,6-tribromoaniline (147-82-0) → 1,3,5-tribromo-2-isocyanatobenzene (826-97-1)

Guidance literature:

With triethylamine; In benzene; for 3h; Heating;

upstream raw materials:

phosgene

2,4,6-tribromo-aniline; hydrochloride

carbon monoxide

2,4,6-tribromonitrobenzene

Downstream raw materials:

2-chloro-N-(2,4,6-tribromophenyl)acetamide

N,N'-bis-(2,4,6-tribromo-phenyl)-urea

3-(2,4,6-tribromophenyl)-2,4(1H,3H)-quinazolinedione

Refernces

• 1、 Mhatre, Vandana,Joshi, Vidya. "Synthesis of new substituted 6-ureidopurines and 6-ureido-9-(2,3,5-triacetyl ribofuranosyl)purines having cytokinin (plant growth promoting) activity". . p. 2667 - 2675. Retrieved 2007/10/03.