識別子と物理属性
| CAS No. | 80061-31-0 |
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| 分子式 | C13H11NO2 |
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| 平均分子量 | 213.23 g/mol |
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| 単同位体質量 | 213.07897859 g/mol |
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| SMILES | O=C1CCCc2[nH]c3ccccc3c(=O)c21 |
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| InChIKey | YGMIHUBFTQHKJX-UHFFFAOYSA-N |
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| PubChem CID | 4100565 |
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| EC No. | 651-822-7 |
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| DTXSID | DTXSID90873083 |
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化学・物理的性質
| XLogP | 1.9 |
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| 極性表面積 | 46.2 |
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| 水素結合供与体数 | 1 |
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| 水素結合受容体数 | 3 |
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| 回転可能結合数 | 0 |
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| 重原子数 | 16 |
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| 形式電荷 | 0 |
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| 複雑度 | 383 |
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安全性と法規制
| GHS 分類 | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 3 (100%) |
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