2,3,4,5,6-Pentabromotoluene

Base Information

• Chemical Name: 2,3,4,5,6-Pentabromotoluene
• CAS No.: 87-83-2
• Deprecated CAS: 26101-97-3
• Molecular Formula: C7H3Br5
• Molecular Weight: 486.621
• Hs Code.: 29033919
• European Community (EC) Number: 201-774-4
• UNII: 87007N97G5
• DSSTox Substance ID: DTXSID3025833
• Nikkaji Number: J91.316B
• Wikidata: Q20025015
• Mol file: 87-83-2.mol

Synonyms:2,3,4,5,6-pentabromotoluene;pentabromotoluene

Chemical Property of 2,3,4,5,6-Pentabromotoluene

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 4.5E-06mmHg at 25°C
• Melting Point: 285-286 °C(lit.)
• Refractive Index: 1.667
• Boiling Point: 394.4 °C at 760 mmHg
• Flash Point: 186.5 °C
• PSA: 0.00000
• Density: 2.607 g/cm³
• LogP: 5.80750
• Storage Temp.: 2-8°C
• Solubility.: Benzene (Slightly), Chloroform (Slightly, Heated), DMSO (Slightly, Heated)
• Water Solubility.: Insoluble in water.
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 485.61106
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

96% 1H NMR ^*data from raw suppliers

2,3,4,5,6-Pentabromotoluene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Halogenated Monoaromatics
• Canonical SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
• Uses: Pentabromotoluene (PBT) is part of the group of Brominated and Chlorinated Flame Retardants. It is used a fire retardant in textiles, polyester resins, and paint emulsions (Mattsson et al., 1975). 2,3,4,5,6-Pentabromotoluene is a brominated flame retardant. It is considered as an air pollutant.

Technology Process of 2,3,4,5,6-Pentabromotoluene

There total 45 articles about 2,3,4,5,6-Pentabromotoluene 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: 99.0%

toluene (108-88-3,15644-74-3,16713-13-6) → pentabromotoluene (87-83-2,26101-97-3)

Guidance literature:

With aluminum tri-bromide; bromine; for 3h; Heating;

Reference yield: 90.0%

toluene (108-88-3,15644-74-3,16713-13-6) → pentabromotoluene (87-83-2,26101-97-3) + 2,4,5-tribromotoluene (3278-88-4) + 2,3,4,5-tetrabromotoluene (101421-20-9)

Guidance literature:

With bromine; Nitrogen dioxide; In water; trifluoroacetic acid; at 20 ℃; for 0.1h; Product distribution; other time;

Reference yield: 9.0%

2,3,4,5,6-pentabromobenzyl bromide (38521-51-6) → pentabromotoluene (87-83-2,26101-97-3) + 1,2-bis(pentabromophenyl)ethane (61262-53-1,84852-53-9)

Guidance literature:

With 2,4,6-triphenyl-2H-pyran; In isopropyl alcohol; for 2h; Heating;

DOI:10.1007/s11176-005-0019-2

upstream raw materials:

1-methylcyclohex-1-ene

2-methylisopropylbenzene

1-cyclohexyl-4-methylbenzene

cycloheptane

Downstream raw materials:

2,3,5,6-tetrabromo-4-methyoxytoluene

1,2,3,4-tetrabromo-5-methoxy-6-methylbenzene

2,3,4,6-tetrabromo-5-methoxytoluene

3-methoxy-2,4,5,6-tetrabromobenzyl methyl ether

Refernces

• 1、 Burtasov,Mishunyaeva,Pryanichnikova,Shishkin,Tanaseichuk. "Reaction of 2,3,4,5,6-pentabromobenzyl bromide with 2,4,6-triphenylpyranyl". . p. 1400 - 1402. Retrieved 2007/10/03.
• 2、 Golounin, A. V.,Shukhta, T. K.,Kirienko, E. K.,Petrova, M. P.,Esavkin, E. V.. "PERBROMINATION OF BENZENE AND SOME OF ITS DERIVATIVES". . p. 1167 - 1169. Retrieved 2007/10/02.