3,4-Dinitrotoluene
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CAS Number 610-39-9
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Catalog Number io-2277
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Classification Nitro
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Molecular Weight 182.1300
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SMILES CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
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3,4-dinitrotoluene is a dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. A uellow crystalline compound that is virtually insoluble in water but dissolves in most organic solvents. It has a role as an explosive.
| 1 | 3,4-DINITROTOLUENE |
| 2 | 4-Methyl-1,2-dinitrobenzene |
| 3 | 3,4-DNT |
| 4 | Benzene, 4-methyl-1,2-dinitro- |
| 5 | Toluene, 3,4-dinitro- |
| Molecular Formula | C7H6N2O4 |
|---|---|
| Canonical SMILES | CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] |
| Isomeric SMILES | CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] |
| Molecular Weight | 182.1300 |
| InChIKey | INYDMNPNDHRJQJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3 |
| XLogP | 2.1000 |
| 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 | 457 |
| PatentFamilyCount | 188 |
| LiteratureCount | 149 |
