2,2',4,4',6-Pentabromodiphenyl Ether - CAS 189084-64-8

Catalog:	BB058353
Product Name:	2,2',4,4',6-Pentabromodiphenyl Ether
CAS:	189084-64-8
Synonyms:	1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene; BDE 100; PBDE 100

Technical Data

IUPAC Name:	1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
Description:	2,2',4,4',6-Pentabromodiphenyl Ether, is one of the Polybrominated di-Ph ethers (PBDEs), which are a new class of global, persistent, and toxic contaminants. It is used as Brominated flame retardants (BFRs) in various consumer products.
Molecular Weight:	564.69
Molecular Formula:	C12H5Br5O
Canonical SMILES:	C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)Br
InChI:	InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H
InChI Key:	NSKIRYMHNFTRLR-UHFFFAOYSA-N
Melting Point:	93-97°C
Solubility:	Chloroform (Sparingly), DMSO (Slightly), Methanol (Slightly, Heated)
Appearance:	White to Off-White Waxy Solid to Solid
Storage:	4°C
References:	Keum, Y., et al. Environ. Sci. Tech., 2280 (2005); Scott, L. L. F., et al. Organohalogen Comp., 74 (2012); Keller, A., et al. Enviorn. Sci. Tech. Lett., 1 (2), 152 (2014).

Complexity:	265
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	563.62163
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	559.62573
Rotatable Bond Count:	2
Topological Polar Surface Area:	9.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.9