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| CAS No.: | 155613-93-7 |
|---|---|
| Name: | Octabromo-1,3,3-trimethyl-1-phenylindan |
| Molecular Structure: | |
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| Formula: | C18H12Br8 |
| Molecular Weight: | 867.52 |
| Synonyms: | 155613-93-7 |
| Density: | 2.6 |
| Melting Point: | 240-255°C |
| PSA: | 0.00000 |
| LogP: | 10.34490 |
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Specification
The systematic name of Octabromo-1,3,3-trimethyl-1-phenylindan is 4,5,6,7-tetrabromo-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)indane. With the CAS registry number 155613-93-7, it is also named as 2,3-Dihydro-1,1,3-trimethyl-3-phenyl-1H-indene octabromo deriv.. The product's classification codes are TSCA Flag E [Subject to the Section 5(e) Consent Order of TSCA]; TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]; TSCA Flag S [Substance is identified in a proposed or final SNUR (Significant New Use Rule) under TSCA]. In addition, its molecular formula is C18H12Br8 and molecular weight is 867.52.
The other characteristics of Octabromo-1,3,3-trimethyl-1-phenylindan can be summarized as: (1)ACD/LogP: 11.38; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 11.38; (4)ACD/LogD (pH 7.4): 11.38; (5)#H bond acceptors: 0; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Index of Refraction: 1.672; (9)Molar Refractivity: 138.32 cm3; (10)Molar Volume: 369 cm3; (11)Polarizability: 54.83×10-24cm3; (12)Surface Tension: 53.4 dyne/cm; (13)Density: 2.35 g/cm3; (14)Flash Point: 314.4 °C; (15)Melting point: 240-255 °C; (16)Enthalpy of Vaporization: 88.47 kJ/mol; (17)Boiling Point: 619.5 °C at 760 mmHg; (18)Vapour Pressure: 1.31E-14 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1cc(c(Br)c(Br)c1Br)C3(C)CC(C)(C)c2c(Br)c(Br)c(Br)c(Br)c23
(2)InChI: InChI=1/C18H12Br8/c1-17(2)5-18(3,6-4-7(19)11(21)14(24)10(6)20)9-8(17)12(22)15(25)16(26)13(9)23/h4H,5H2,1-3H3
(3)InChIKey: MVUXOUVWNWWKOU-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C18H12Br8/c1-17(2)5-18(3,6-4-7(19)11(21)14(24)10(6)20)9-8(17)12(22)15(25)16(26)13(9)23/h4H,5H2,1-3H3
(5)Std. InChIKey: MVUXOUVWNWWKOU-UHFFFAOYSA-N