Decabromodiphenyl oxide
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CAS Number 1163-19-5
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Catalog Number io-2100
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Classification Aryl Halides
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Molecular Weight 959.2000
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SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br
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Decabromodiphenyl ether is a polybromodiphenyl ether that is diphenyl ether in which all of the hydrogens have been replaced by bromines. It has a role as a neurotoxin.
| 1 | Decabromodiphenyl ether |
| 2 | Decabromodiphenyl oxide |
| 3 | Pentabromophenyl ether |
| 4 | Bis(pentabromophenyl) ether |
| 5 | 6,6'-Oxybis(1,2,3,4,5-pentabromobenzene) |
| Molecular Formula | C12Br10O |
|---|---|
| Canonical SMILES | C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br |
| Isomeric SMILES | C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br |
| Molecular Weight | 959.2000 |
| InChIKey | WHHGLZMJPXIBIX-UHFFFAOYSA-N |
| InChI | InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22 |
| XLogP | 10.4000 |
| ExactMass | 959.1680 |
| MonoisotopicMass | 949.1783 |
| TPSA | 9.2000 |
| Complexity | 345.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 1 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 23 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 25017 |
| PatentFamilyCount | 11260 |
| LiteratureCount | 1441 |
