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PBDE 181

CAT: 0572-TRC-P215220-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P215220-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
189084-67-1
Synonyms
Benzene, 1,2,3,4,5-pentabromo-6-(2,4-dibromophenoxy)-; Benzene, pentabromo(2,4-dibromophenoxy)- (9CI); 1,2,3,4,5-Pentabromo-6-(2,4-dibromophenoxy)benzene; 2,2',3,4,4',5,6-Heptabromodiphenyl ether; 2,2',3,4,4',5,6-HeptaBDE; BDE 181; PBDE 181
Hazard Statement
May cause damage to organs through prolonged or repeated exposure; UN number: UN3151B; Packing Group: II
Smiles
Brc1ccc(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1
Molecular Formula
C12 H3 Br7 O
Molecular Weight
722.48
InChI
InChI=1S/C12H3Br7O/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
Additionnal Information
IUPAC name: 1,2,3,4,5-pentabromo-6-(2,4-dibromophenoxy)benzene
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2,2',3,4,4',5,6-Heptabromodiphenyl ether
CAS Number189084-67-1
PubChem CID16212144
IUPAC Name1,2,3,4,5-pentabromo-6-(2,4-dibromophenoxy)benzene
Molecular FormulaC12H3Br7O
Molecular Weight722.5
XLogP8.3
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity315
SMILES
C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br
InChI
InChI=1S/C12H3Br7O/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
InChIKey
GVNRIAPLVGNZPL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2',3,4,4',5,6-Heptabromodiphenyl ether
CAS: 189084-67-1
CID: 16212144
Formula: C12H3Br7O
MW: 722.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight722.5
XLogP38.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass721.44060
Monoisotopic Mass715.44675
Topological Polar Surface Area9.2 Ų
Heavy Atom Count20
Formal Charge0
Complexity315
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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