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337513-72-1

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Basic Information
CAS No.: 337513-72-1
Name: 2,2',3,4,4',5,5',6'-OCTABROMODIPHENYL ETHER
Molecular Structure:
Molecular Structure of 337513-72-1 (2,2',3,4,4',5,5',6'-OCTABROMODIPHENYL ETHER)
Formula: C12H2Br8O
Molecular Weight: 801.379
Synonyms: Benzene,pentabromo(2,4,5-tribromophenoxy)- (9CI);2,2',3,4,4',5,5',6-Octabromodiphenylether;BDE 203;PBDE 203;
EINECS: 208-759-1
Density: 2.768 g/cm3
Boiling Point: 523.5 °C at 760 mmHg
Flash Point: 219.7 °C
Hazard Symbols: F,Xn,N
Risk Codes: 11-38-50/53-65-67
Safety: 60-61-62-33-29-16-9
PSA: 9.23000
LogP: 9.57890
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Specification

This chemical is called Benzene,1,2,3,4,5-pentabromo-6-(2,4,5-tribromophenoxy)-, and its CAS registry number is 337513-72-1. With the molecular formula of C12H2Br8O, its molecular weight is 801.38.

Other characteristics of the Benzene,1,2,3,4,5-pentabromo-6-(2,4,5-tribromophenoxy)- can be summarised as followings: (1)ACD/LogP: 10.11; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.11; (4)ACD/LogD (pH 7.4): 10.11; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 7537201.5; (8)ACD/KOC (pH 7.4): 7537201.5; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.718; (14)Molar Refractivity: 114.21 cm3; (15)Molar Volume: 289.4 cm3; (16)Polarizability: 45.27×10-24cm3; (17)Surface Tension: 59 dyne/cm; (18)Density: 2.768 g/cm3; (19)Flash Point: 219.7 °C; (20)Enthalpy of Vaporization: 76.71 kJ/mol; (21)Boiling Point: 523.5 °C at 760 mmHg; (22)Vapour Pressure: 1.57E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: Brc2c(Oc1cc(Br)c(Br)cc1Br)c(Br)c(Br)c(Br)c2Br
2.InChI: InChI=1/C12H2Br8O/c13-3-1-5(15)6(2-4(3)14)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H
3.InChIKey: RTUZOQFRIPIWPS-UHFFFAOYAM