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PBDE 194

CAT: 0926-KDA44617-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-KDA44617-01Size:25 mg
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CAS Number
85446-17-9
Smiles
C1=C (C (=C (C (=C1Br) Br) Br) Br) OC2=CC (=C (C (=C2Br) Br) Br) Br
Molecular Formula
C12H2Br8O; C6HBr4-O-C6HBr4
Molecular Weight
801.4 g/mol
Controlled
No

Chemical Information

Octabromodiphenyl ethers

Octabromodiphenyl ethers are organobromine compounds, as well as polybrominated diphenyl ethers containing four bromine atoms. Polybrominated diphenyl ethers (PBDEs) are flame-retardant man-made chemicals found in plastics used in a variety of consumer products to make them difficult to burn. PBDEs exist as mixtures of similar chemicals called congeners. Because they are mixed into plastics and foams rather than bound to them, PBDEs can leave the products that contain them and enter the environment. Octabromodiphenyl ethers are used in conjunction with antimony trioxide as a flame retardant in the housings of electrical and electronic equipment, mainly in the plastic acrylonitrile butadiene styrene, but also in high impact polystyrene, polybutylene terephthalate and polyamides. (L628, L701)

CAS Number85446-17-9
PubChem CID6537506
IUPAC Name1,2,3,4-tetrabromo-5-(2,3,4,5-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)Br)OC2=CC(=C(C(=C2Br)Br)Br)Br
InChI
InChI=1S/C12H2Br8O/c13-3-1-5(9(17)11(19)7(3)15)21-6-2-4(14)8(16)12(20)10(6)18/h1-2H
InChIKey
ORYGKUIDIMIRNN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Octabromodiphenyl ethers
CAS: 85446-17-9
CID: 6537506
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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