化工社化工社 化学情報印刷レポート · 研究参考用
3-エチルアミノ-4-メチルフェノール
3-エチルアミノ-4-メチルフェノール · 3-(エチルアミノ)-4-メチルフェノール · 3-エチルアミノ-p-クレゾール · 3-Ethylamino · 3-Ethylamino-4-kresol · 3-ETHYLAMINO-4-CRESOL · 3-(ETHYLAMINO)-P-CRESOL · 3-Ethylamino-p-cresol>3-ETHYLAMINO-4-METHYLPHENOL
識別子と物理属性
| CAS No. | 120-37-6 |
|---|---|
| 分子式 | C9H13NO |
| 平均分子量 | 151.21 g/mol |
| 単同位体質量 | 151.09971404 g/mol |
| SMILES | CCNc1cc(O)ccc1C |
| InChIKey | CTGSQPRDMHCIMM-UHFFFAOYSA-N |
| PubChem CID | 8428 |
| ChEMBL | CHEMBL1520783 |
| EC No. | 204-391-0 |
| DTXSID | DTXSID7025269 |
| 現地名 | 3-エチルアミノ-4-メチルフェノール |
化学・物理的性質
| XLogP | 2.3 |
|---|---|
| 極性表面積 | 32.3 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 116 |
| 溶解度 | less than 0.1 mg/mL at 64 °F (NTP, 1992)水に不溶。 |
| Physical Description | 3-ethylamino-4-methylphenol is a purple solid. (NTP, 1992) |
| 融点 | 85-87 °C (lit.) |
| 沸点 | 135-140°C 3mm |
| 密度 | 1.0406 (rough estimate) |
| 屈折率 | 1.5380 (estimate) |
| 引火点 | 135-140°C/3mm |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 10.66±0.18(Predicted) |
| 色 | White to Gray to Red |
| BRN | 3241548 |
| 安定性 | 安定。強力な酸化剤とは相容れない。 |
| InChI | 1S/C9H13NO/c1-3-10-9-6-8(11)5-4-7(9)2/h4-6,10-11H,3H2,1-2H3 |
| InChIKey | CTGSQPRDMHCIMM-UHFFFAOYSA-N |
| SMILES | CCNc1cc(O)ccc1C |
| CAS データベース | 120-37-6(CAS DataBase Reference) |
| NISTの化学物質情報 | Phenol, 3-(ethylamino)-4-methyl-(120-37-6) |
| EPAの化学物質情報 | 3-(Ethylamino)-4-methylphenol (120-37-6) |
化学的特性
purple solid
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Phenol, 3-(ethylamino)-4-methyl- |
| 輸送ラベル（DOT） | Poison |
| 火災危険 | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
| 健康有害性 | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: |
| 反応性グループ | Amines, Phosphines, and Pyridines |
| Reactivity Profile | An amine and phenol. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Phenols do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has pKa = 9.88). These materials are incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Such heating may initiate polymerization of the organic compound. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid. |
| Air and Water Reactions | This compound may be sensitive to prolonged exposure to air. (NTP, 1992). Insoluble in water. |
| Hazard Classes and Categories |
用途
使用
3-Ethylamino-4-methylphenol was used in the synthesis of rhodol by undergoing condensation reaction with 2-(2,4-dihydroxybenzoyl)benzoic acid.
一般的な説明
Purple solid.