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CAS No.: | 42757-55-1 |
---|---|
Name: | Octabromobisphenol-S |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C18H14Br8O4S |
Molecular Weight: | 965.605 |
Synonyms: | 4,4'-Bis(2,3-dibromopropoxy)-3,3',5,5'-tetrabromodiphenylsulfone;Bis[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl] sulfone;Flame Cut 161R;Nonnen 52;Nonnen PR 2;PR 2;Tetrabromobisphenol S bis(2,3-dibromopropylether); |
EINECS: | 255-929-6 |
Density: | 2.354 g/cm3 |
Melting Point: | 115-120 °C |
Boiling Point: | 785 °C at 760 mmHg |
Flash Point: | 428.5 °C |
Appearance: | white powder |
PSA: | 60.98000 |
LogP: | 9.72460 |
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The IUPAC name of Bis(3,5-dibromo-4-(2,3-dibromopropoxy)phenyl) sulphone is 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-(2,3-dibromopropoxy)benzene. With the CAS registry number 42757-55-1, it is also named as Octabromobisphenol-S. The product's category is Organics. Besides, it is white powder, which is mainly used as flame retardants. In addition, its molecular formula is C18H14Br8O4S and molecular weight is 965.60.
The other characteristics of Bis(3,5-dibromo-4-(2,3-dibromopropoxy)phenyl) sulphone can be summarized as: (1)EINECS: 255-929-6; (2)ACD/LogP: 10.00; (3)# of Rule of 5 Violations: 2; (4)ACD/LogD (pH 5.5): 10; (5)ACD/LogD (pH 7.4): 10; (6)ACD/BCF (pH 5.5): 1000000; (7)ACD/BCF (pH 7.4): 1000000; (8)ACD/KOC (pH 5.5): 6528596.5; (9)ACD/KOC (pH 7.4): 6528596.5; (10)#H bond acceptors: 4; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 10; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 153.28 cm3; (15)Molar Volume: 410 cm3; (16)Surface Tension: 61 dyne/cm; (17)Density: 2.354 g/cm3; (18)Flash Point: 428.5 °C; (19)Melting point: 115-120 °C; (20)Enthalpy of Vaporization: 110.21 kJ/mol; (21)Boiling Point: 785 °C at 760 mmHg; (22)Vapour Pressure: 1.24E-23 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1cc(cc(Br)c1OCC(Br)CBr)S(=O)(=O)c2cc(Br)c(OCC(Br)CBr)c(Br)c2
(2)InChI: InChI=1/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2
(3)InChIKey: CWZVMVIHYSYLSI-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2
(5)Std. InChIKey: CWZVMVIHYSYLSI-UHFFFAOYSA-N