4,6-Dinitro-o-cresol and salts
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CAS Number 534-52-1
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Catalog Number io-2267
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Classification Nitro
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Molecular Weight 198.1300
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SMILES CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]
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4,6-dinitro-o-cresol is a hydroxytoluene that is o-cresol carrying nitro substituents at positions 4 and 6. It has a role as a dinitrophenol insecticide, a fungicide and a herbicide. It is a dinitrophenol acaricide, a nitrotoluene and a hydroxytoluene. It is functionally related to an o-cresol and a 2,4-dinitrophenol.
| 1 | 2-Methyl-4,6-dinitrophenol |
| 2 | 4,6-DINITRO-O-CRESOL |
| 3 | DNOC |
| 4 | Antinonnin |
| 5 | Dinitrocresol |
| Molecular Formula | C7H6N2O5 |
|---|---|
| Canonical SMILES | CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] |
| Isomeric SMILES | CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] |
| Molecular Weight | 198.1300 |
| InChIKey | ZXVONLUNISGICL-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 |
| XLogP | 2.1000 |
| ExactMass | 198.0277 |
| MonoisotopicMass | 198.0277 |
| TPSA | 112.0000 |
| Complexity | 245.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 5 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 14 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 63025 |
| PatentFamilyCount | 21233 |
| LiteratureCount | 981 |
