Lactofen
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CAS Number 77501-63-4
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Catalog Number io-2550
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Classification Aryl Halides
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Molecular Weight 461.8000
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SMILES CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
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Lactofen can cause cancer according to an independent committee of scientific and health experts.
| 1 | LACTOFEN |
| 2 | 83513-60-4 |
| 3 | 2-Ethoxy-1-methyl-2-oxoethyl 5-(2-chloro-4-trifluoromethylphenoxy)-2-nitrobenzoate |
| 4 | Lactofen (>85%) |
| 5 | Cobra |
| Molecular Formula | C19H15ClF3NO7 |
|---|---|
| Canonical SMILES | CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-] |
| Isomeric SMILES | CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-] |
| Molecular Weight | 461.8000 |
| InChIKey | CONWAEURSVPLRM-UHFFFAOYSA-N |
| InChI | InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3 |
| XLogP | 4.1000 |
| ExactMass | 461.0489 |
| MonoisotopicMass | 461.0489 |
| TPSA | 108.0000 |
| Complexity | 657.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 10 |
| RotatableBondCount | 8 |
| HeavyAtomCount | 31 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 1 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 1 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 25006 |
| PatentFamilyCount | 5229 |
| LiteratureCount | 180 |
