識別子と物理属性
| CAS No. | 942935-70-8 |
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| 分子式 | C9H6BrNO2 |
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| 平均分子量 | 240.05 g/mol |
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| 単同位体質量 | 238.95819 g/mol |
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| SMILES | N#CCc1cc(Br)ccc1C(=O)O |
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| InChIKey | CNICEBGPOTZLOV-UHFFFAOYSA-N |
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| PubChem CID | 57799485 |
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| EC No. | 894-069-1 |
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| DTXSID | DTXSID20727949 |
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化学・物理的性質
| XLogP | 1.8 |
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| 極性表面積 | 61.1 |
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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 | 13 |
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| 形式電荷 | 0 |
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| 複雑度 | 245 |
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| 外観・状態 | solid |
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| InChI | 1S/C9H6BrNO2/c10-7-1-2-8(9(12)13)6(5-7)3-4-11/h1-2,5H,3H2,(H,12,13) |
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| InChIKey | CNICEBGPOTZLOV-UHFFFAOYSA-N |
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| SMILES | OC(C1=CC=C(C=C1CC#N)Br)=O |
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安全性と法規制
| GHS 分類 | DangerH301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 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 (50%) |
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| 危険等級 | Acute Tox. 3 Oral |
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| 貯蔵分類 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
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