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| CAS No.: | 87-83-2 |
|---|---|
| Name: | 2,3,4,5,6-PENTABROMOTOLUENE |
| Article Data: | 30 |
| Molecular Structure: | |
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| Formula: | C7H3Br5 |
| Molecular Weight: | 486.621 |
| 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; |
| EINECS: | 201-774-4 |
| Density: | 2.607 g/cm3 |
| Melting Point: | 285-286 °C(lit.) |
| Boiling Point: | 394.4 °C at 760 mmHg |
| Flash Point: | 186.5 °C |
| Solubility: | 9.35E-04 mg/L at 25 °C in water |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 0.00000 |
| LogP: | 5.80750 |
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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.
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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.
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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