1,3-ビス(2,6-ジイソプロピルフェニル)イミダゾリウムクロリド
1,3-ビス(2,6-ジイソプロピルフェニル)イミダゾリウムクロリド · 塩化1,3‐ビス(2,6‐ジイソプロピルフェニル)イミダゾリウム · 1,3-ビス(2,6-ジイソプロピルフェニル)イミダゾリウム=クロリド · 塩化1,3-ビス(2,6-ジイソプロピルフェニル)イミダゾリウム · IPr.HCl · 1,3-BIS(2,6-DIISOPROPYLPHENYL)IMIDAZOLIUM CHLORIDE · 1,3-bis(2,6-diisopropylphenyl)-1H-iMidazol-3-iuM chloride · 1,3-BIS(2,6-DI-I-PROPYLPHENYL)IMIDAZOLIUM CHLORIDE
識別子と物理属性
| CAS No. | 250285-32-6 |
|---|---|
| 分子式 | C27H37ClN2 |
| 平均分子量 | 425 g/mol |
| 単同位体質量 | 424.26452686 g/mol |
| SMILES | CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.[Cl-] |
| InChIKey | AVJBQMXODCVJCJ-UHFFFAOYSA-M |
| PubChem CID | 2734913 |
| ChEMBL | CHEMBL5285330 |
| EC No. | 627-434-9 |
| DTXSID | DTXSID40370572 |
| 現地名 | 1,3-ビス(2,6-ジイソプロピルフェニル)イミダゾリウムクロリド |
化学・物理的性質
| 極性表面積 | 8.8 |
|---|---|
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 6 |
| 重原子数 | 30 |
| 形式電荷 | 0 |
| 複雑度 | 421 |
| 融点 | 278 °C (dec.)(lit.) |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 外観・状態 | 粉 |
| 色 | ホワイト、オフホワイトまたはタン |
| 溶解度 | 水にわずかに溶ける。 |
| InChI | InChI=1S/C27H37N2.ClH/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-21H,1-8H31H/q+1/p-1 |
| InChIKey | AVJBQMXODCVJCJ-UHFFFAOYSA-M |
| SMILES | C1(N2C=C[N+](C3C(=CC=CC=3C(C)C)C(C)C)=C2)C(=CC=CC=1C(C)C)C(C)C.[Cl-] |
| CAS データベース | 250285-32-6(CAS DataBase Reference) |
化学的特性
White to Light yellow to Light orange powder to crystal. soluble in methanol.
安全性と法規制
| GHS 分類 | DangerH300 (29.9%): Fatal if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 97 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 2 (29.9%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | No |
| 税関コード | 29332900 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36 |
| 危険等級 | Acute Tox. 2 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1STOT SE 3 |
| 貯蔵分類 | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
用途
使用
1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride is also used in organic synthesis, as well as a pharmaceutical intermediate. 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride is used as a reagent in the synthesis of NHC Copper(I) complexes bearing dipyridylamine ligands which exhibit interesting luminescent properties and are potential candidates for organic light-emitting diode applications. 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride is also used as a reagent in the synthesis of 5,6-Dimethyl-9-oxo-9H-xanthene-4-acetic Acid Methyl Ester (D476595); the methyl ester derivative of the drug Vadimezan (V084950).