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2-(4-ニトロフェニル)エタノール
2-(4-ニトロフェニル)エタノール · 4-ニトロフェネチルアルコール · 2-(p-ニトロフェニル)エタノール · 4-ニトロベンゼンエタノール · p-ニトロフェネチルアルコール · 4-ニトロフェネチルアルコル · 2-(4-ニトロフェニル)エチルアルコール · 2-(4-ニトロフェニル)エタノール, 99+%
識別子と物理属性
| CAS No. | 100-27-6 |
|---|---|
| 分子式 | C8H9NO3 |
| 平均分子量 | 167.16 g/mol |
| 単同位体質量 | 167.05824315 g/mol |
| SMILES | O=[N+]([O-])c1ccc(CCO)cc1 |
| InChIKey | IKMXRUOZUUKSON-UHFFFAOYSA-N |
| PubChem CID | 7494 |
| ChEMBL | CHEMBL1485974 |
| EC No. | 202-835-8 |
| DTXSID | DTXSID7025764 |
| 現地名 | 2-(4-ニトロフェニル)エタノール |
化学・物理的性質
| XLogP | 1.1 |
|---|---|
| 極性表面積 | 66.1 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 2 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 147 |
| 溶解度 | less than 0.1 mg/mL at 64 °F (NTP, 1992)クロロホルム、メタノール（微量）<0.01 g/100 mL で 18 ºC |
| 沸点 | 351 °F at 16 mmHg (NTP, 1992)177 °C16 mm Hg(lit.) |
| 融点 | 144 to 147 °F (NTP, 1992)59-62 °C(lit.) |
| Physical Description | P-nitrophenethyl alcohol appears as yellow needles (from aqueous methanol) or orange solid. (NTP, 1992) |
| 密度 | 1.2917 (rough estimate) |
| 屈折率 | 1.5570 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | 14.57±0.10(Predicted) |
| 色 | 白から薄茶色 |
| BRN | 1866148 |
| 安定性 | 安定。可燃性。強酸化剤、強塩基とは相容れない。 |
| InChI | 1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2 |
| InChIKey | IKMXRUOZUUKSON-UHFFFAOYSA-N |
| SMILES | OCCc1ccc(cc1)[N+]([O-])=O |
| CAS データベース | 100-27-6(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzeneethanol, 4-nitro-(100-27-6) |
| EPAの化学物質情報 | 4-Nitrobenzeneethanol (100-27-6) |
化学的特性
yellow to orange crystalline powder
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 3 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. |
|---|---|
| 規制情報 | Chemical: Benzeneethanol, 4-nitro- |
| その他の安全情報 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| 火災危険 | Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992) |
| 健康有害性 | SYMPTOMS: Structurally similar chemicals may cause methemoglobinemia. (NTP, 1992) |
| 反応性グループ | Alcohols and PolyolsNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic |
| Reactivity Profile | A nitrated alcohol. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides. |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Eye Irrit. 2A (100%) |
| 消火 | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 応急処置 |
用途
使用
4-Nitro-benzeneethanol is a useful synthetic intermediate. It can be used to synthesize N-phenylethylindole carboxamides as SAR study of allosteric modulators of CB1 receptor. It can also be used to prepare 2-aza-2''-deoxyinosine-containing oligodeoxyribonucleotide duplexes.
一般的な説明
Yellow needles (from aqueous methanol) or orange solid.