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2,2',4,4',5,6'-Hexabde-[13C12]

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2,2',4,4',5,6'-Hexabde-[13C12]

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General Information
Catalog: BLP-008016
CAS: 488710-23-2
Molecular Formula: [13C]12H4Br6O
Molecular Weight: 655.49

Chemical Structure

Description	2,2',4,4',5,6'-Hexabde-[13C12] is the labelled analogue of BDE-154. BDE-154 is a hepatotoxic polybrominated diphenyl ester (PBDE) that is commonly used as a flame retardant.
Synonyms	2,2',4,4',5,6'-Hexabde-13C12; BDE-154-13C12; 2,2',4,4',5,6'-Hexabromodiphenyl Ether-13C12; 1,3,5-Tribromo-2-(2,4,5-tribromophenoxy)benzene-13C12; PBDE 154-13C12; 1,2,4-tribromo-5-(2,4,6-tribromophenoxy)benzene-13C12
IUPAC Name	1,2,4-tribromo-5-(2,4,6-tribromo(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	207122-15-4 (unlabelled)
Canonical SMILES	C1=C(C=C(C(=C1Br)OC2=CC(=C(C=C2Br)Br)Br)Br)Br
InChI	InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H/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	VHNPZYZQKWIWOD-WCGVKTIYSA-N
Purity	98%; 99% atom 13C
Solubility	Slightly soluble in Chloroform, Ethyl Acetate
Appearance	Off-white Solid
Storage	Store at 2-8°C

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