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59080-40-9

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Basic Information
CAS No.: 59080-40-9
Name: 2,2',4,4',5,5'-HEXABROMOBIPHENYL
Molecular Structure:
Molecular Structure of 59080-40-9 (2,2',4,4',5,5'-HEXABROMOBIPHENYL)
Formula: C12H4Br6
Molecular Weight: 627.5842
Synonyms: 2,2',4,4',5,5'-Hexabromo-1,1'-biphenyl;2,2',4,4',5,5'-Hexabromobiphenyl;2,4,5,2',4',5'-Hexabromobiphenyl;PBB 153;1,2,4-tribromo-5-(2,4,5-tribromophenyl)benzene;1,1'-biphenyl, 2,2',4,4',5,5'-hexabromo-;2,2',4,4',5,5'-Hexabromobiphenyl;
Density: 2.492 g/cm3
Melting Point: 72 °C
Boiling Point: 474.4 °C at 760 mmHg
Flash Point: 231.9 °C
PSA: 0.00000
LogP: 7.92860
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Specification

The 1,1'-Biphenyl,2,2',4,4',5,5'-hexabromo-, with the CAS registry number 59080-40-9, has the systematic name of 2,2',4,4',5,5'-hexabromobiphenyl. And the molecular formula of this chemical is C12H4Br6. What's more, its IUPAC name is 1,2,4-tribromo-5-(2,4,5-tribromophenyl)benzene.

The physical properties of 1,1'-Biphenyl,2,2',4,4',5,5'-hexabromo- are as following: (1)ACD/LogP: 7.97; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.97; (4)ACD/LogD (pH 7.4): 7.97; (5)ACD/BCF (pH 5.5): 675823.81; (6)ACD/BCF (pH 7.4): 675823.81; (7)ACD/KOC (pH 5.5): 518280.41; (8)ACD/KOC (pH 7.4): 518280.41; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 96.98 cm3; (15)Molar Volume: 251.8 cm3; (16)Polarizability: 38.44×10-24cm3; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 2.492 g/cm3; (19)Flash Point: 231.9 °C; (20)Enthalpy of Vaporization: 70.95 kJ/mol; (21)Boiling Point: 474.4 °C at 760 mmHg; (22)Vapour Pressure: 1.04E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cc(c1cc(Br)c(Br)cc1Br)c(Br)cc2Br
(2)InChI: InChI=1/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H
(3)InChIKey: HMBBJSKXDBUNNT-UHFFFAOYAD