識別子と物理属性
| CAS No. | 169772-63-8 |
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| 分子式 | C11H8O3 |
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| 平均分子量 | 188.18 g/mol |
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| 単同位体質量 | 188.04734411 g/mol |
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| SMILES | O=C(O)c1occc1-c1ccccc1 |
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| InChIKey | FSFXNTONSBUTHK-UHFFFAOYSA-N |
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| PubChem CID | 8899708 |
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| EC No. | 102-612-4 |
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| DTXSID | DTXSID10429268 |
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化学・物理的性質
| XLogP | 2.5 |
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| 極性表面積 | 50.4 |
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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 | 2 |
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| 重原子数 | 14 |
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| 形式電荷 | 0 |
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| 複雑度 | 209 |
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| 沸点 | 324.8±30.0 °C(Predicted) |
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| 密度 | 1.254±0.06 g/cm3(Predicted) |
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| pKa（酸解離定数） | 3.15±0.20(Predicted) |
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安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
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