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| CAS No.: | 21521-51-7 |
|---|---|
| Name: | 2,4,6-TRIBROMOIODOBENZENE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C6H2Br3I |
| Molecular Weight: | 440.698 |
| Synonyms: | 1,3,5-Tribromo-2-iodobenzene;1,3,5-Tribromo-4-iodobenzene;1-Iodo-2,4,6-tribromobenzene;NSC 159038; |
| Density: | 2.753 g/cm3 |
| Melting Point: | 103-104℃ |
| Boiling Point: | 344.475 °C at 760 mmHg |
| Flash Point: | 162.133 °C |
| PSA: | 0.00000 |
| LogP: | 4.57870 |
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Specification
The 2,4,6-Tribromoiodobenzene, with the CAS registry number 21521-51-7, is also known as 1-Iodo-2,4,6-tribromobenzene. This chemical's molecular formula is C6H2Br3I and molecular weight is 440.70. What's more, its systematic name is 1,3,5-Tribromo-2-iodobenzene.
Physical properties of 2,4,6-Tribromoiodobenzene are: (1)ACD/LogP: 5.661; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.66; (4)ACD/LogD (pH 7.4): 5.66; (5)ACD/BCF (pH 5.5): 11816.55; (6)ACD/BCF (pH 7.4): 11816.55; (7)ACD/KOC (pH 5.5): 28620.51; (8)ACD/KOC (pH 7.4): 28620.51; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.705; (13)Molar Refractivity: 62.23 cm3; (14)Molar Volume: 160.06 cm3; (15)Polarizability: 24.67×10-24cm3; (16)Surface Tension: 54.24 dyne/cm; (17)Density: 2.753 g/cm3; (18)Flash Point: 162.133 °C; (19)Enthalpy of Vaporization: 56.517 kJ/mol; (20)Boiling Point: 344.475 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by C10H12Br3N3 at the temperature of 60 °C. This reaction will need reagents aq. HI, HBF4 and solvent acetonitrile with the reaction time of 24 hours. The yield is about 84%.
Uses of 2,4,6-Tribromoiodobenzene: it can be used to produce 1-bromo-3,5-diphenyl-benzene by heating. It will need solvent tetrahydrofuran with the reaction time of 1.5 hours. The yield is about 80%.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(Br)cc(Br)c1I
(2)Std. InChI: InChI=1S/C6H2Br3I/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
(3)Std. InChIKey: BEUHDGOCAVMIQO-UHFFFAOYSA-N