化工社化工社 化学情報印刷レポート · 研究参考用
2-tert-ブチルアニリン
2-(1,1-ジメチルエチル)ベンゼンアミン · 2-tert-ブチルベンゼンアミン · 2-tert-ブチルアニリン · 2-tert-Butylbenzenamine · AKOS BBS-00003572 · 2-TERT-BUTYLANILINE · Aniline, 2-tert-butyl- · 2-tert-Butylaniline 98%
識別子と物理属性
| CAS No. | 6310-21-0 |
|---|---|
| 分子式 | C10H15N |
| 平均分子量 | 149.23 g/mol |
| 単同位体質量 | 149.12044948 g/mol |
| SMILES | CC(C)(C)c1ccccc1N |
| InChIKey | AEIOZWYBDBVCGW-UHFFFAOYSA-N |
| PubChem CID | 80574 |
| EC No. | 228-634-5 |
| DTXSID | DTXSID50212439 |
| 現地名 | 2-tert-ブチルアニリン |
化学・物理的性質
| XLogP | 3 |
|---|---|
| 極性表面積 | 26 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 1 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 123 |
| 物質分類 | Nitrogen Compounds -> Amines, Aromatic |
| SpringerMaterials Properties | Optical coefficient |
| Physical Description | Brown liquid[Sigma-Aldrich MSDS] |
| 融点 | -60 °C (lit.) |
| 沸点 | 123-124 °C/17 mmHg (lit.) |
| 密度 | 0.957 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.545(lit.) |
| 引火点 | 216 °F |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 溶解度 | クロロホルム（微量）、メタノール（微量） |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 3.78±0.10(Predicted) |
| 色 | 澄んだ淡黄色～赤褐色 |
| InChI | InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 |
| InChIKey | AEIOZWYBDBVCGW-UHFFFAOYSA-N |
| SMILES | C1(N)=CC=CC=C1C(C)(C)C |
| CAS データベース | 6310-21-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzenamine, 2-(1,1-dimethylethyl)-(6310-21-0) |
化学的特性
clear pale yellow to red-brown liquid
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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 有害性の概要 | A skin and strong eye irritantMay induce methemoglobinemia[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 有害作用 | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29214990 |
| 危険文句（R） | 36/37/38-20/21/22 |
| 危険表示 | Xi,Xn |
| 安全措置（S） | 26-37/39-36/37/39 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
2-tert-Butylaniline may be used in the preparation of 2,3-bis(2-tert-butyl-phenyl-imino)butane. It may be used in the preparation of two rotamers, anti- and syn-N,N′-bis-(2-tert-butylphenyl)naphthalene-1,4,5,8-tetracarboxylic diimides and their guest inclusion abilities were investigated.
一般的な説明
2-tert-Butylaniline is a sterically hindered aniline. 2-tert-Butylaniline participates in chemo- and regioselective copper-catalyzed cross-coupling reaction for the effective amination of 2-chlorobenzoic acids.