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Benzene,1,2,3,4,5-pentabromo-6-methyl-

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Name

Benzene,1,2,3,4,5-pentabromo-6-methyl-

EINECS 201-774-4
CAS No. 87-83-2 Density 2.607 g/cm3
PSA 0.00000 LogP 5.80750
Solubility 9.35E-04 mg/L at 25 °C in water Melting Point 285-286 °C(lit.)
Formula C7H3Br5 Boiling Point 394.4 °C at 760 mmHg
Molecular Weight 486.621 Flash Point 186.5 °C
Transport Information N/A Appearance white powder
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 87-83-2 (2,3,4,5,6-PENTABROMOTOLUENE) Hazard Symbols IrritantXi
Synonyms

Benzene,pentabromomethyl- (9CI);Toluene, 2,3,4,5,6-pentabromo- (6CI,7CI,8CI);2,3,4,5,6-Pentabromomethylbenzene;2,3,4,5,6-Pentabromotoluene;Flammex 5BT;PBT;PBT (flame retardant);Pentabromomethylbenzene;Pentabromotoluene;

Article Data 30

Benzene,1,2,3,4,5-pentabromo-6-methyl- Specification

This chemical is called Benzene, 1,2,3,4,5-pentabromo-6-methyl-, and its systematic name is 1,2,3,4,5-pentabromo-6-methylbenzene. With the molecular formula of C7H3Br5, its molecular weight is 486.62. The CAS registry number of this chemical is 87-83-2. Additionally, its product categories are Aromatic Hydrocarbons (substituted) & Derivatives; Aryl; C7; Halogenated Hydrocarbons.

Other characteristics of the Benzene, 1,2,3,4,5-pentabromo-6-methyl- can be summarised as followings: (1)ACD/LogP: 5.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.87; (4)ACD/LogD (pH 7.4): 5.87; (5)ACD/BCF (pH 5.5): 17086.73; (6)ACD/BCF (pH 7.4): 17086.73; (7)ACD/KOC (pH 5.5): 37266.99; (8)ACD/KOC (pH 7.4): 37266.99; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 69.52 cm3; (15)Molar Volume: 186.6 cm3; (16)Polarizability: 27.56×10-24cm3; (17)Surface Tension: 50.4 dyne/cm; (18)Density: 2.607 g/cm3; (19)Flash Point: 186.5 °C; (20)Enthalpy of Vaporization: 61.93 kJ/mol; (21)Boiling Point: 394.4 °C at 760 mmHg; (22)Vapour Pressure: 4.5E-06 mmHg at 25°C.

Production method of this chemical: The Benzene, 1,2,3,4,5-pentabromo-6-methyl- could be obtained by the reactant of methylbenzene. This reaction needs the reagents of Br2, AlBr3. The yield is 99 %. In addition, this reaction should be taken for 3 hours. The other condition is heating.

Uses of this chemical: The 2,3,4,5,6-pentabromo-benzyl bromide could be obtained by the reactant of Benzene, 1,2,3,4,5-pentabromo-6-methyl-. This reaction needs the reagent of Br2, and the solvent of CCl4. The yield is 86 %. This reaction needs the other condition of heating/irradiation.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: Brc1c(c(Br)c(Br)c(Br)c1Br)C
2.InChI: InChI=1/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
3.InChIKey: OZHJEQVYCBTHJT-UHFFFAOYAC

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