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しゅう酸1-エチル
しゅう酸1-エチル · しゅう酸水素エチル · Oxalic acid Monoethyl ester · xalic acid 1-ethyl ester · Oxalic acid 1-ethyl ester · (ethoxycarbonyl)formic acid · Ethanedioic acid 1-ethyl ester · Oxalic acid Monoethyl ester 98%
識別子と物理属性
| CAS No. | 617-37-8 |
|---|---|
| 分子式 | C4H6O4 |
| 平均分子量 | 118.09 g/mol |
| 単同位体質量 | 118.02660867 g/mol |
| SMILES | CCOC(=O)C(=O)O |
| InChIKey | JRMAQQQTXDJDNC-UHFFFAOYSA-N |
| PubChem CID | 74701 |
| EC No. | 624-672-5 |
| DTXSID | DTXSID00275731 |
| 現地名 | しゅう酸1-エチル |
化学・物理的性質
| XLogP | 0.4 |
|---|---|
| 極性表面積 | 63.6 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 3 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 107 |
| 融点 | 195 °C (decomp) |
| 沸点 | 204.7±23.0 °C(Predicted) |
| 密度 | 1.274±0.06 g/cm3(Predicted) |
| 屈折率 | n20/D1.424 |
| 貯蔵条件 | Sealed in dry,Store in freezer, under -20°C |
| 溶解度 | soluble in DMSO, Ethyl Acetate |
| pKa（酸解離定数） | 1.53±0.54(Predicted) |
| 外観・状態 | Oil |
| 色 | Light Brown |
| InChI | 1S/C4H6O4/c1-2-8-4(7)3(5)6/h2H2,1H3,(H,5,6) |
| InChIKey | JRMAQQQTXDJDNC-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(O)=O |
安全性と法規制
| GHS 分類 | DangerH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]P233, P260, P264+P265, P271, P280, P284, P304+P340, P305+P351+P338, P337+P317, P342+P316, P403, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 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 | Eye Irrit. 2 (100%)Resp. Sens. 1 (100%) |
| 水環境危害等級（WGK） | WGK 3 |
| 危険文句（R） | 36-43 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36/37 |
| 危険等級 | Eye Irrit. 2Resp. Sens. 1 |
| 貯蔵分類 | 12 - Non Combustible Liquids |
用途
使用
Oxalic Acid Ethyl Ester is a useful synthetic intermediate. It is used to synthesize 2-substituted 3-aryl-4(3H)-quinazolinones with anticonvulsant activities. It is also used to prepare nonbenzamidine tetrazole derivatives as factor Xa inhibitors.