Bromoxynil octanoate
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CAS Number 1689-99-2
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Catalog Number io-1858
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Classification Aryl Halides
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Molecular Weight 403.1100
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SMILES CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br
| Size | QTY | Notes | |
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Bromoxynil Octanoate can cause developmental toxicity according to The Environmental Protection Agency (EPA).
| 1 | Bromoxynil octanoate |
| 2 | 2,6-DIBROMO-4-CYANOPHENYL OCTANOATE |
| 3 | Bromoxynil-octanoate |
| 4 | Octanoic acid, 2,6-dibromo-4-cyanophenyl ester |
| 5 | (2,6-dibromo-4-cyanophenyl) octanoate |
| Molecular Formula | C15H17Br2NO2 |
|---|---|
| Canonical SMILES | CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br |
| Isomeric SMILES | CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br |
| Molecular Weight | 403.1100 |
| InChIKey | DQKWXTIYGWPGOO-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3 |
| XLogP | 5.8000 |
| ExactMass | 402.9606 |
| MonoisotopicMass | 400.9626 |
| TPSA | 50.1000 |
| Complexity | 341.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 3 |
| RotatableBondCount | 8 |
| HeavyAtomCount | 20 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 4138 |
| PatentFamilyCount | 1141 |
| LiteratureCount | 104 |
