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PBDE 197 (>85%)

CAT: 0572-TRC-P215275-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P215275-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
117964-21-3
Synonyms
Benzene, 1,1'-oxybis[2,3,4,6-tetrabromo-; 1,1'-Oxybis[2,3,4,6-tetrabromobenzene]; 2,2',3,3',4,4',6,6'-Octabromodiphenyl ether; BDE 197; PBDE 197
Hazard Statement
May damage fertility or the unborn child; UN number: UN3077; Packing Group: III
Smiles
Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)c(Br)c1Br
Molecular Formula
C12 H2 Br8 O
Molecular Weight
801.38
InChI
InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H
Additionnal Information
IUPAC name: 1,2,3,5-tetrabromo-4-(2,3,4,6-tetrabromophenoxy)benzene

Chemical Information

2,2',3,3',4,4',6,6'-Octabromodiphenyl ether

a component of DE-79, a technical octabromo diphenyl ether mixture

CAS Number117964-21-3
PubChem CID11967214
IUPAC Name1,2,3,5-tetrabromo-4-(2,3,4,6-tetrabromophenoxy)benzene
Molecular FormulaC12H2Br8O
Molecular Weight801.4
XLogP9
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity326
SMILES
C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br)Br
InChI
InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H
InChIKey
AAFUUKPTSPVXJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2',3,3',4,4',6,6'-Octabromodiphenyl ether
CAS: 117964-21-3
CID: 11967214
Formula: C12H2Br8O
MW: 801.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight801.4
XLogP39
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass801.34907
Monoisotopic Mass793.35727
Topological Polar Surface Area9.2 Ų
Heavy Atom Count21
Formal Charge0
Complexity326
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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