beta-Propiolactone
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CAS Number 57-57-8
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Catalog Number io-2934
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Classification Esters
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Molecular Weight 72.0600
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SMILES C1COC1=O
| Size | QTY | Notes | |
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beta-Propiolactone can cause cancer according to an independent committee of scientific and health experts.
| 1 | beta-propiolactone |
| 2 | 2-Oxetanone |
| 3 | Propiolactone |
| 4 | Oxetan-2-one |
| 5 | Betaprone |
| Molecular Formula | C3H4O2 |
|---|---|
| Canonical SMILES | C1COC1=O |
| Isomeric SMILES | C1COC1=O |
| Molecular Weight | 72.0600 |
| InChIKey | VEZXCJBBBCKRPI-UHFFFAOYSA-N |
| InChI | InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2 |
| XLogP | -0.2000 |
| ExactMass | 72.0211 |
| MonoisotopicMass | 72.0211 |
| TPSA | 26.3000 |
| Complexity | 57.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 5 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 49583 |
| PatentFamilyCount | 18577 |
| LiteratureCount | 1575 |
