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60044-26-0

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Basic Information
CAS No.: 60044-26-0
Name: 3,3',4,4',5,5'-HEXABROMOBIPHENYL
Molecular Structure:
Molecular Structure of 60044-26-0 (3,3',4,4',5,5'-HEXABROMOBIPHENYL)
Formula: C12H4Br6
Molecular Weight: 627.588
Synonyms: 3,4,5,3',4',5'-Hexabromobiphenyl;PBB 169;
Density: 2.492 g/cm3
Melting Point: 248 °C
Boiling Point: 489.9 °C at 760 mmHg
Flash Point: 240.7 °C
PSA: 0.00000
LogP: 7.92860
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Specification

The CAS registry number of 1,1'-Biphenyl,3,3',4,4',5,5'-hexabromo- is 60044-26-0. In addition, the molecular formula is C12H4Br6 and the molecular weight is 627.58. Its systematic name is 3,3',4,4',5,5'-hexabromobiphenyl. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about 1,1'-Biphenyl,3,3',4,4',5,5'-hexabromo- are: (1)ACD/LogP: 7.87; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.87; (4)ACD/LogD (pH 7.4): 7.87; (5)ACD/BCF (pH 5.5): 563740.31; (6)ACD/BCF (pH 7.4): 563740.31; (7)ACD/KOC (pH 5.5): 455190.91; (8)ACD/KOC (pH 7.4): 455190.91; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.696; (11)Molar Refractivity: 96.98 cm3; (12)Molar Volume: 251.8 cm3; (13)Polarizability: 38.44 ×10-24cm3; (14)Surface Tension: 54.3 dyne/cm; (15)Density: 2.492 g/cm3; (16)Flash Point: 240.7 °C; (17)Enthalpy of Vaporization: 72.75 kJ/mol; (18)Boiling Point: 489.9 °C at 760 mmHg; (19)Vapour Pressure: 2.89E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cc(c1cc(Br)c(Br)c(Br)c1)cc(Br)c2Br
(2)Std. InChI: InChI=1S/C12H4Br6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H
(3)Std. InChIKey: UXOOFXUEODCAIP-UHFFFAOYSA-N