Isobenzan
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CAS Number 297-78-9
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Catalog Number io-2525
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Classification Ethers
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Molecular Weight 411.7000
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SMILES C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
| Size | QTY | Notes | |
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Isobenzan is a member of oxolanes.
| 1 | ISOBENZAN |
| 2 | Telodrin |
| 3 | Omtan |
| 4 | Shell 4402 |
| 5 | Shell WL 1650 |
| Molecular Formula | C9H4Cl8O |
|---|---|
| Canonical SMILES | C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
| Isomeric SMILES | C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
| Molecular Weight | 411.7000 |
| InChIKey | LRWHHSXTGZSMSN-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H |
| XLogP | 4.6000 |
| ExactMass | 411.7711 |
| MonoisotopicMass | 407.7770 |
| TPSA | 9.2000 |
| Complexity | 426.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 1 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 18 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 6 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 6 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 4897 |
| PatentFamilyCount | 976 |
| LiteratureCount | 262 |
