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4-(4-メトキシフェニル)-1H-ピラゾール
4-(4-メトキシフェニル)-1H-ピラゾール · 4-(4-Methoxyphenyl)-1H-pyrazole · 1H-Pyrazole, 4-(4-methoxyphenyl)-
識別子と物理属性
| CAS No. | 111016-45-6 |
|---|---|
| 分子式 | C10H10N2O |
| 平均分子量 | 174.2 g/mol |
| 単同位体質量 | 174.07931295 g/mol |
| SMILES | COc1ccc(-c2cn[nH]c2)cc1 |
| InChIKey | ULHLFXBETPFBLH-UHFFFAOYSA-N |
| PubChem CID | 3596751 |
| EC No. | 845-588-7 |
| 現地名 | 4-(4-メトキシフェニル)-1H-ピラゾール |
化学・物理的性質
| XLogP | 1.8 |
|---|---|
| 極性表面積 | 37.9 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 155 |
| 融点 | 211-213 °C |
| 沸点 | 374.7±35.0 °C(Predicted) |
| 密度 | 1.159±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Store at room temperature |
| pKa（酸解離定数） | 14.45±0.50(Predicted) |
| 外観・状態 | solid |
| InChI | 1S/C10H10N2O/c1-13-10-4-2-8(3-5-10)9-6-11-12-7-9/h2-7H,1H3,(H,11,12) |
| InChIKey | ULHLFXBETPFBLH-UHFFFAOYSA-N |
| SMILES | COC1=CC=C(C=C1)C2=CNN=C2 |
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (50%): 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)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.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (50%)Eye Irrit. 2A (50%)STOT SE 3 (50%) |
| 水環境危害等級（WGK） | WGK 3 |
| 税関コード | 2933199090 |
| 危険等級 | Acute Tox. 4 Oral |
| 貯蔵分類 | 11 - Combustible Solids |