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PBDE 77

CAT: 0572-TRC-P215145-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P215145-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
93703-48-1
Synonyms
Benzene, 1,1'-oxybis[3,4-dibromo-; 1,1'-Oxybis[3,4-dibromobenzene]; 3,3',4,4'-Tetrabromodiphenyl ether; 3,3',4,4'-TetraBDE; BDE 77; PBDE 77
Hazard Statement
Causes serious eye damage; UN number: UN3077; Packing Group: III
Smiles
Brc1ccc(Oc2ccc(Br)c(Br)c2)cc1Br
Molecular Formula
C12 H6 Br4 O
Molecular Weight
485.79
InChI
InChI=1S/C12H6Br4O/c13-9-3-1-7(5-11(9)15)17-8-2-4-10(14)12(16)6-8/h1-6H
Additionnal Information
IUPAC name: 1,2-dibromo-4-(3,4-dibromophenoxy)benzene
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3,3',4,4'-Tetrabromodiphenyl ether
CAS Number93703-48-1
PubChem CID13283771
IUPAC Name1,2-dibromo-4-(3,4-dibromophenoxy)benzene
Molecular FormulaC12H6Br4O
Molecular Weight485.79
XLogP6.2
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity227
SMILES
C1=CC(=C(C=C1OC2=CC(=C(C=C2)Br)Br)Br)Br
InChI
InChI=1S/C12H6Br4O/c13-9-3-1-7(5-11(9)15)17-8-2-4-10(14)12(16)6-8/h1-6H
InChIKey
RYGLOWMCGZHYRQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,3',4,4'-Tetrabromodiphenyl ether
CAS: 93703-48-1
CID: 13283771
Formula: C12H6Br4O
MW: 485.79
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.79
XLogP36.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass485.71112
Monoisotopic Mass481.71522
Topological Polar Surface Area9.2 Ų
Heavy Atom Count17
Formal Charge0
Complexity227
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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