識別子と物理属性
| CAS No. | 11095-43-5 |
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| 分子式 | C8H6S |
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| 平均分子量 | 134.2 g/mol |
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| 単同位体質量 | 134.01902119 g/mol |
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| SMILES | c1ccc2sccc2c1 |
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| InChIKey | FCEHBMOGCRZNNI-UHFFFAOYSA-N |
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| PubChem CID | 7221 |
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| ChEMBL | CHEMBL87112 |
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| ChEBI | CHEBI:35858 |
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| EC No. | 202-395-7 |
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| DTXSID | DTXSID2052736 |
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化学・物理的性質
| XLogP | 3.1 |
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| 極性表面積 | 28.2 |
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| 水素結合供与体数 | 0 |
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| 水素結合受容体数 | 1 |
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| 回転可能結合数 | 0 |
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| 重原子数 | 9 |
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| 形式電荷 | 0 |
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| 複雑度 | 101 |
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| 物質分類 | Other Classes -> Thiophenes |
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| SpringerMaterials Properties | Schoenflies notation |
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| 蒸気圧 | 0.99 [mmHg] |
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| Physical Description | Solid with an odor like naphthalenemp = 32 deg C[Merck Index] White crystals with an unpleasant odormp =28-32 deg C[Alfa Aesar MSDS] |
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安全性と法規制
| GHS 分類 | WarningH302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 規制情報 | 1-Benzothiophene: 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 | A mild skin irritantHarmful by ingestion[Alfa Aesar MSDS] See Thiophene and Dibenzothiophene. |
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| Hazard Classes and Categories | Acute Tox. 4 (98.1%) |
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