Identifiers & Physical Properties
| CAS No. | 4176-55-0 |
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| Molecular formula | C3H6O3S |
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| Average molar mass | 122.15 g/mol |
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| Monoisotopic mass | 122.00376505 g/mol |
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| SMILES | O=S1OCCCO1 |
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| InChIKey | LOURZMYQPMDBSR-UHFFFAOYSA-N |
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| PubChem CID | 77839 |
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| EC No. | 224-044-7 |
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| DTXSID | DTXSID10194585 |
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Chemical & Physical Properties
| XLogP | 0.3 |
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| Topological polar surface area | 54.7 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 4 |
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| Rotatable bonds | 0 |
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| Heavy atoms | 7 |
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| Formal charge | 0 |
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| Complexity | 74.2 |
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| SpringerMaterials Properties | Schoenflies notation |
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| Melting point | -14 °C |
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| Boiling point | 88 °C(Press: 39 Torr) |
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| Density | 1.3225 g/cm3 |
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Safety & Regulations
| GHS classification | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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