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BDE No 85 solution

CAT: 0926-HHA34621-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-HHA34621-01Size:1 g
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CAS Number
182346-21-0
MDL Number
MFCD08460513
Smiles
C1=CC (=C (C=C1Br) Br) OC2=C (C (=C (C=C2) Br) Br) Br
Molecular Formula
C12H5Br5O
Molecular Weight
564.69 g/mol
Controlled
Yes

Chemical Information

2,2',3,4,4'-Pentabromodiphenyl ether

2,4-dibromophenyl 2,3,4-tribromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 3, 4, 2', and 4' positions have been replaced by bromines.

CAS Number182346-21-0
PubChem CID177368
IUPAC Name1,2,3-tribromo-4-(2,4-dibromophenoxy)benzene
Molecular FormulaC12H5Br5O
Molecular Weight564.7
XLogP6.9
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity277
SMILES
C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2)Br)Br)Br
InChI
InChI=1S/C12H5Br5O/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5H
InChIKey
DMLQSUZPTTUUDP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2',3,4,4'-Pentabromodiphenyl ether
CAS: 182346-21-0
CID: 177368
Formula: C12H5Br5O
MW: 564.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.7
XLogP36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass563.62163
Monoisotopic Mass559.62573
Topological Polar Surface Area9.2 Ų
Heavy Atom Count18
Formal Charge0
Complexity277
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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