2,6-Dinitrotoluene
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CAS Number 606-20-2
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Catalog Number io-2276
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Classification Nitro
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Molecular Weight 182.1300
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SMILES CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]
| Size | QTY | Notes | |
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2,6-Dinitrotoluene can cause cancer according to an independent committee of scientific and health experts. It can cause male reproductive toxicity according to The National Institute for Occupational Safety and Health (NIOSH) and The Environmental Protection Agency (EPA).
| 1 | 2,6-DINITROTOLUENE |
| 2 | 2-Methyl-1,3-dinitrobenzene |
| 3 | Benzene, 2-methyl-1,3-dinitro- |
| 4 | 2,6-DNT |
| 5 | 2,6-Dinitromethylbenzene |
| Molecular Formula | C7H6N2O4 |
|---|---|
| Canonical SMILES | CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-] |
| Isomeric SMILES | CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-] |
| Molecular Weight | 182.1300 |
| InChIKey | XTRDKALNCIHHNI-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 |
| XLogP | 2.1000 |
| ExactMass | 182.0328 |
| MonoisotopicMass | 182.0328 |
| TPSA | 91.6000 |
| Complexity | 198.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 4 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 13 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 1994 |
| PatentFamilyCount | 818 |
| LiteratureCount | 697 |
