識別子と物理属性
| CAS No. | 137938-95-5 |
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| 分子式 | C8H5F3O2 |
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| 平均分子量 | 190.12 g/mol |
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| 単同位体質量 | 190.02416406 g/mol |
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| SMILES | O=C(O)c1ccccc1C(F)(F)F |
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| InChIKey | FBRJYBGLCHWYOE-UHFFFAOYSA-N |
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| PubChem CID | 9899 |
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| ChEBI | CHEBI:60694 |
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| EC No. | 207-093-9 |
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| DTXSID | DTXSID90870537 |
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化学・物理的性質
| XLogP | 1.3 |
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| 極性表面積 | 37.3 |
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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 | 5 |
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| 回転可能結合数 | 1 |
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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 | 200 |
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| CAS データベース | 71990-01-7(CAS DataBase Reference) |
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安全性と法規制
| GHS 分類 | 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 77 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 規制情報 | Chemical: Benzoic acid, 2-(trifluoromethyl)-Council Directive (EEC) No 414/1991 (Repealed by Reg. EC No 1107/2009 (amended))PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.2-Trifluoromethylbenzoic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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