Bromoacetone
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CAS Number 598-31-2
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Catalog Number io-1848
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Classification Halogenated Organic Compounds
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Molecular Weight 136.9800
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SMILES CC(=O)CBr
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Bromoacetone is an alpha-bromoketone that is acetone in which one of the hydrogens is replaced by a bromine atom. A poweful lachrymator, it was formerly used as a chemical weapon. It has a role as a lachrymator. It is functionally related to an acetone.
| 1 | BROMOACETONE |
| 2 | 1-Bromo-2-propanone |
| 3 | 1-bromopropan-2-one |
| 4 | Monobromoacetone |
| 5 | bromopropanone |
| Molecular Formula | C3H5BrO |
|---|---|
| Canonical SMILES | CC(=O)CBr |
| Isomeric SMILES | CC(=O)CBr |
| Molecular Weight | 136.9800 |
| InChIKey | VQFAIAKCILWQPZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3 |
| XLogP | 0.7000 |
| ExactMass | 135.9524 |
| MonoisotopicMass | 135.9524 |
| TPSA | 17.1000 |
| Complexity | 42.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 1 |
| RotatableBondCount | 1 |
| HeavyAtomCount | 5 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 4169 |
| PatentFamilyCount | 1636 |
| LiteratureCount | 539 |
