2,4-Dinitrotoluene
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CAS Number 121-14-2
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Catalog Number io-2275
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Classification Nitro
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Molecular Weight 182.1300
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SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
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2,4-Dinitrotoluene can cause cancer according to an independent committee of scientific and health experts. It can cause male reproductive toxicity according to The Environmental Protection Agency (EPA).
| 1 | 2,4-DINITROTOLUENE |
| 2 | 1-Methyl-2,4-dinitrobenzene |
| 3 | 2,4-Dinitrotoluol |
| 4 | Benzene, 1-methyl-2,4-dinitro- |
| 5 | 2,4-DNT |
| Molecular Formula | C7H6N2O4 |
|---|---|
| Canonical SMILES | CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] |
| Isomeric SMILES | CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] |
| Molecular Weight | 182.1300 |
| InChIKey | RMBFBMJGBANMMK-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 |
| XLogP | 2.0000 |
| ExactMass | 182.0328 |
| MonoisotopicMass | 182.0328 |
| TPSA | 91.6000 |
| Complexity | 220.0000 |
| 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 | 9869 |
| PatentFamilyCount | 4505 |
| LiteratureCount | 1644 |
