化工社化工社 化学情報印刷レポート · 研究参考用
4-フェノキシアニリン
4-フェノキシアニリン · 4-アミノフェニル(フェニル)エーテル · 4-アミノフェニルフェニルエーテル · フェニル(4-アミノフェニル)エーテル · 4-フェノキシベンゼンアミン · 4-アミノジフェニルエーテル · 4‐フェノキシアニリン · (1,1′-オキシビスベンゼン)-4-アミン
識別子と物理属性
| CAS No. | 139-59-3 |
|---|---|
| 分子式 | C12H11NO |
| 平均分子量 | 185.22 g/mol |
| 単同位体質量 | 185.08406397 g/mol |
| SMILES | Nc1ccc(Oc2ccccc2)cc1 |
| InChIKey | WOYZXEVUWXQVNV-UHFFFAOYSA-N |
| PubChem CID | 8764 |
| ChEMBL | CHEMBL249550 |
| EC No. | 205-367-2 |
| DTXSID | DTXSID8059687 |
| 現地名 | 4-フェノキシアニリン |
化学・物理的性質
| XLogP | 2.9 |
|---|---|
| 極性表面積 | 35.3 |
| 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 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 158 |
| 融点 | 82-84 °C(lit.) |
| 沸点 | 140 °C (2.2503 mmHg) |
| 密度 | 1.0936 (rough estimate) |
| 屈折率 | 1.5300 (estimate) |
| 貯蔵条件 | RT, protect from light |
| 外観・状態 | 結晶フレークまたは粉末 |
| pKa（酸解離定数） | 4.75±0.10(Predicted) |
| 色 | 褐色から緑褐色 |
| 溶解度 | < 1 g/L (20 °C) |
| BRN | 777708 |
| InChI | InChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2 |
| InChIKey | WOYZXEVUWXQVNV-UHFFFAOYSA-N |
| SMILES | C1(N)=CC=C(OC2=CC=CC=C2)C=C1 |
| CAS データベース | 139-59-3(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzenamine, 4-phenoxy-(139-59-3) |
| EPAの化学物質情報 | Benzenamine, 4-phenoxy- (139-59-3) |
化学的特性
brown to green-brown crystalline flakes or powder
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (89.6%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (97.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (89.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H341 (14.6%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]H400 (12.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (12.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 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 (89.6%)Skin Sens. 1 (97.9%)Eye Irrit. 2 (100%)STOT SE 3 (89.6%)Muta. 2 (14.6%)Aquatic Acute 1 (12.5%)Aquatic Chronic 1 (12.5%) |
| F | 9 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | BY7930000 |
| 毒性 | skn-rbt 500 mg/24H MLD 28ZPAK -,119,72 |
| 税関コード | 29222990 |
| 危険文句（R） | 22-36/37/38-43-68-50/53 |
| 危険表示 | Xn,Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-36/37/39-61-45-24 |
| 危険等級 | 9Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
製法・合成法
純化方法
Crystallise 4-phenoxyaniline from water. [Beilstein 13 IV 1020.]