Dinitrobenzene (mixed isomers)
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CAS Number 25154-54-5
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Catalog Number io-2260
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Classification Nitro
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Molecular Weight 168.1100
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SMILES C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-]
| Size | QTY | Notes | |
|---|---|---|---|
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Add |
o-Dinitrobenzene can cause male reproductive toxicity according to The Environmental Protection Agency (EPA).
| 1 | 1,2-Dinitrobenzene |
| 2 | 528-29-0 |
| 3 | O-DINITROBENZENE |
| 4 | 1,2-Dinitrobenzol |
| 5 | Benzene, o-dinitro- |
| Molecular Formula | C6H4N2O4 |
|---|---|
| Canonical SMILES | C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-] |
| Isomeric SMILES | C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-] |
| Molecular Weight | 168.1100 |
| InChIKey | IZUKQUVSCNEFMJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H |
| XLogP | 1.7000 |
| ExactMass | 168.0171 |
| MonoisotopicMass | 168.0171 |
| TPSA | 91.6000 |
| Complexity | 173.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 4 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 12 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 13469 |
| PatentFamilyCount | 5795 |
| LiteratureCount | 1603 |
