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BDE 100

BDE 100 structure

CAS No:
189084-64-8
Formula:
C12H5Br5O
Chemical Name:
BDE 100
Synonyms:
Benzene,1,3,5-tribromo-2-(2,4-dibromophenoxy)-;1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene;2,2′,4,4′,6-Pentabromodiphenyl ether;BDE 100;PBDE 100
Categories:
Analytical Chemistry > Standard

Description

Solid

2,4-dibromophenyl 2,4,6-tribromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines.

BDE 100 Basic Attributes

Molecular Weight：

564.6875

Exact Mass：

564.69

EC Number：

208-759-1

UNII：

YW2W2K0A6U

DSSTox ID：

DTXSID4052689

Characteristics

PSA：

9.2

XLogP3：

8.03

Density：

2.343±0.06 g/cm3(Predicted)

Melting Point：

97-98 °C @ Solvent: Tetrahydrofuran, Acetonitrile

Boiling Point：

434 °C

Flash Point：

-12 °C

Refractive Index：

1.681

Storage Conditions：

2-8°C

Collision Cross Section：

174.8 Å² [M-Br+O]-

Safety Information

Transport codes：

UN12623/PG2

wgk germany：

hazard class code：

11-38-50/53-65-67

safety instructions：

60-61-62-33-29-16-9

Marks：

F,Xn,N

Precautionary statement(s)：

P210-P261-P273-P301 + P310-P331-P501

Hazard Statements：

H225-H304-H315-H336-H410

Toxicity

Bioconcentration：

2.29e+06

Drug Information

MeSH Entry Terms：

2,2',3,4,4'-pentabromodiphenyl ether

Computed Properties

Molecular Weight:564.7
XLogP3:6.9
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:2
Exact Mass:563.62163
Monoisotopic Mass:559.62573
Topological Polar Surface Area:9.2
Heavy Atom Count:18
Complexity:265
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes