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BDE No 28

CAT: 0926-RBA31875-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-RBA31875-02Size:50 mg
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CAS Number
41318-75-6
MDL Number
MFCD09037597
Smiles
C1=CC (=CC=C1OC2=C (C=C (C=C2) Br) Br) Br
Molecular Formula
C12H7Br3O
Molecular Weight
406.9 g/mol
Controlled
No

Chemical Information

2,4,4'-Tribromodiphenyl ether

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ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, and 4' positions have been replaced by bromines.

CAS Number41318-75-6
PubChem CID12110098
IUPAC Name2,4-dibromo-1-(4-bromophenoxy)benzene
Molecular FormulaC12H7Br3O
Molecular Weight406.89
XLogP5.5
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity216
SMILES
C1=CC(=CC=C1OC2=C(C=C(C=C2)Br)Br)Br
InChI
InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H
InChIKey
UPNBETHEXPIWQX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4,4'-Tribromodiphenyl ether
CAS: 41318-75-6
CID: 12110098
Formula: C12H7Br3O
MW: 406.89
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.89
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass405.80265
Monoisotopic Mass403.80470
Topological Polar Surface Area9.2 Ų
Heavy Atom Count16
Formal Charge0
Complexity216
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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