ベンゼンカルボイミド酸エチル·塩酸塩
ベンズイミド酸エチル·塩酸塩 · ベンズイミド酸エチル·塩酸 · ベンゼンカルボイミド酸エチル·塩酸塩 · エチルベンズイミダート塩酸塩 · ベンズイミド酸エチルエステル塩酸塩 · ベンズイミド酸エチル 塩酸塩 · ベンズイミド酸エチル塩酸塩 · ETHYL BENZIMIDATE HCL
識別子と物理属性
| CAS No. | 5333-86-8 |
|---|---|
| 分子式 | C9H12ClNO |
| 平均分子量 | 185.65 g/mol |
| 単同位体質量 | 185.06074168 g/mol |
| SMILES | CCOC(=N)c1ccccc1.Cl |
| InChIKey | MODZVIMSNXSQIH-UHFFFAOYSA-N |
| PubChem CID | 79249 |
| EC No. | 226-248-1 |
| DTXSID | DTXSID4063791 |
| 現地名 | ベンゼンカルボイミド酸エチル·塩酸塩 |
化学・物理的性質
| 極性表面積 | 33.1 |
|---|---|
| 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 | 3 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 128 |
| 融点 | ~125 °C (dec.) |
| 貯蔵条件 | under inert gas (nitrogen or Argon) at 2-8°C |
| 溶解度 | DMSO（微量）、メタノール（微量）水に溶ける。 |
| 外観・状態 | 個体 |
| 色 | 白い |
| BRN | 3697589 |
| InChI | 1S/C9H11NO.ClH/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3 |
| InChIKey | MODZVIMSNXSQIH-UHFFFAOYSA-N |
| SMILES | Cl[H].CCOC(=N)c1ccccc1 |
| EPAの化学物質情報 | Benzenecarboximidic acid, ethyl ester, hydrochloride (5333-86-8) |
化学的特性
White to white crystalline
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 11 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 9-21 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 2925199590 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
Ethyl benzimidate hydrochloride is used in the preparation of (4R)-ethyl 2-phenyl-4,5-dihydrothiazole-4-carboxylate by reacting with (R)-ethyl cysteine hydrochloride. It also reacts with D-penicillamine methyl ester hydrochloride and triethylamine to prepare methyl-5,5- dimethyl-2-phenyl-2-thiazoline-4-carboxylate. Further, it is used as an intermediate for organic synthesis.
一般的な説明
Ethyl benzimidate hydrochloride reacts with (R)-ethyl cysteine hydrochloride in ethanol to yield (4R)-ethyl 2-phenyl-4,5-dihydrothiazole-4-carboxylate. It reacts with D-Penicillamine methyl ester hydrochloride and triethylamine to yield methyl-5,5- dimethyl-2-phenyl-2-thiazoline-4-carboxylate.