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2,2',4,4',5-Pentabde-[13C12]

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General Information
Catalog: BLP-008017
Molecular Formula: [13C]12H5Br5O
Molecular Weight: 576.59

Chemical Structure

Description	2,2',4,4',5-Pentabde-[13C12] is the labelled analogue of BDE-99. BDE-99 is part of a group of polybromatinated diphenyl ethers that are widely used as brominated flame retardants. BDE-99 is suspected to be a toxic substance to humans, causing endocrine mediated effects on the body and possibly causing developmental effects in nursed babies.
Synonyms	2,2',4,4',5-Pentabde-13C12; BDE-99-13C12; 2,2',4,4',5-Pentabromodiphenyl Ether-13C12; 1,2,4-Tribromo-5-(2,4-dibromophenoxy)benzene-13C12; 2,2',4,4',5-Pentabromodiphenyl Oxide-13C12; PBDE 99-13C12; Tardex 50-13C12
IUPAC Name	1,2,4-tribromo-5-(2,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
Related CAS	60348-60-9 (unlabelled)
Canonical SMILES	C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br
InChI	InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChI Key	WHPVYXDFIXRKLN-WCGVKTIYSA-N
Purity	98%; 99% atom 13C
Solubility	Slightly soluble in Chloroform, Ethyl Acetate
Appearance	White to Pale Pink Solid
Storage	Store at -20°C under inert atmosphere