識別子と物理属性
| CAS No. | 117897-59-3 |
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| 分子式 | C7H7NO3 |
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| 平均分子量 | 153.14 g/mol |
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| SMILES | O=[N+]([O-])c1cccc(CO)c1 |
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| InChIKey | CWNPOQFCIIFQDM-UHFFFAOYSA-N |
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| ChEBI | CHEBI:191016 |
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| EC No. | 210-588-2 |
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| 現地名 | 3-ニトロベンジルアルコール-OD |
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化学・物理的性質
| XLogP | 1.2 |
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| 極性表面積 | 66.1 |
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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 | 1 |
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| 重原子数 | 11 |
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| 形式電荷 | 0 |
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| 複雑度 | 143 |
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| 物質分類 | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
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| LogP（分配係数） | 1.21 |
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| 蒸気圧 | 0.0000858 [mmHg] |
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| Physical Description | Liquidmp = 30-32 deg C[Sigma-Aldrich MSDS] |
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安全性と法規制
| GHS 分類 | WarningH302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 規制情報 | Benzenemethanol, 3-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
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| 有害性の概要 | May cause irritation[Sigma-Aldrich MSDS] |
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| Hazard Classes and Categories | Acute Tox. 4 (28.6%) |
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