Identifiers & Physical Properties
| CAS No. | 4021-12-9 |
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| Molecular formula | C7H7NO2 |
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| Average molar mass | 137.14 g/mol |
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| Monoisotopic mass | 137.04767846 g/mol |
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| SMILES | Cc1cnccc1C(=O)O |
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| InChIKey | OSMAGAVKVRGYGR-UHFFFAOYSA-N |
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| PubChem CID | 1502003 |
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| EC No. | 676-206-5 |
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| DTXSID | DTXSID80960633 |
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Chemical & Physical Properties
| XLogP | 0.7 |
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| Topological polar surface area | 50.2 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 3 |
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| Rotatable bonds | 1 |
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| Heavy atoms | 10 |
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| Formal charge | 0 |
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| Complexity | 136 |
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Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 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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