Bis(chloromethyl) ketone
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CAS Number 534-07-6
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Catalog Number io-1834
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Classification Halogenated Organic Compounds
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Molecular Weight 126.9700
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SMILES C(C(=O)CCl)Cl
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1,3-dichloroacetone is a ketone that is propan-2-one in which a hydrogen at positions 1 and 3 have been replaced by chloro groups. It is used in the synthesis of citric acid. Also used as a solvent and as an intermediate in organic synthesis. It is an organochlorine compound and a ketone. It is functionally related to a 1,3-dichloropropan-2-ol.
| 1 | 1,3-Dichloroacetone |
| 2 | 1,3-Dichloro-2-propanone |
| 3 | 1,3-dichloropropan-2-one |
| 4 | 1,3-Dichloropropanone |
| 5 | sym-Dichloroacetone |
| Molecular Formula | C3H4Cl2O |
|---|---|
| Canonical SMILES | C(C(=O)CCl)Cl |
| Isomeric SMILES | C(C(=O)CCl)Cl |
| Molecular Weight | 126.9700 |
| InChIKey | SUNMBRGCANLOEG-UHFFFAOYSA-N |
| InChI | InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2 |
| XLogP | 1.2000 |
| ExactMass | 125.9639 |
| MonoisotopicMass | 125.9639 |
| TPSA | 17.1000 |
| Complexity | 46.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 1 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 6 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 8236 |
| PatentFamilyCount | 2752 |
| LiteratureCount | 1778 |
