Benzene, 1-(chloromethyl)-4-nitro-
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CAS Number 100-14-1
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Catalog Number io-1790
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Classification Halogenated Organic Compounds
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Molecular Weight 171.5800
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SMILES C1=CC(=CC=C1CCl)[N+](=O)[O-]
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P-nitrobenzyl chloride is a C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group. It has a role as a mutagen. It is a C-nitro compound and a member of benzyl chlorides.
| 1 | 4-Nitrobenzyl chloride |
| 2 | 1-(Chloromethyl)-4-nitrobenzene |
| 3 | p-Nitrobenzyl chloride |
| 4 | alpha-Chloro-4-nitrotoluene |
| 5 | Benzene, 1-(chloromethyl)-4-nitro- |
| Molecular Formula | C7H6ClNO2 |
|---|---|
| Canonical SMILES | C1=CC(=CC=C1CCl)[N+](=O)[O-] |
| Isomeric SMILES | C1=CC(=CC=C1CCl)[N+](=O)[O-] |
| Molecular Weight | 171.5800 |
| InChIKey | KGCNHWXDPDPSBV-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2 |
| XLogP | 2.5000 |
| ExactMass | 171.0087 |
| MonoisotopicMass | 171.0087 |
| TPSA | 45.8000 |
| Complexity | 138.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 1 |
| HeavyAtomCount | 11 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 2685 |
| PatentFamilyCount | 1146 |
| LiteratureCount | 241 |
