ethyl 2-chloro-2-oxoacetate

• ChemBase编号: 78090
• 分子式: C4H5ClO3
• 平均质量: 136.5337
• 单一同位素质量: 135.9927217
• SMILES: O(C(=O)C(=O)Cl)CC
• Canonical SMILES: CCOC(=O)C(=O)Cl
• InChI: InChI=1S/C4H5ClO3/c1-2-8-4(7)3(5)6/h2H2,1H3
• InChIKey: OWZFULPEVHKEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-2-oxoacetate
• IUPAC传统名: ethyl chloroglyoxylate
• 别名: 草酰氯单乙酯; 草酰氯单乙酯; 乙基乙二酰氯酯; 乙基草酰氯; 草酸单乙酯酰氯; 草酰氯乙酯; 草酸氯单乙酯; mono-Ethyl oxalyl chloride; ethyl 2-chloro-2-oxoacetate; Ethyl chloroglyoxylate; Ethyl chloro(oxo)acetate; Monoethyl oxalyl chloride; Oxalic acid monoethyl ester chloride; mono-Ethyl oxalyl chloride; Ethyl chlorooxoacetate; Ethyl oxalyl chloride

登记号

• CAS号: 4755-77-5
• EC号: 225-285-0
• MDL号: MFCD00000706
• Beilstein号: 506725
• PubChem SID: 24894549; 24886873; 162042914
• PubChem CID: 20884

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0056134
• LogD (pH = 7.4): 1.0056134
• Log P: 1.0056134
• 摩尔折射率: 27.8148 cm^3
• 极化性: 11.030652 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 134-135°C; 135 °C(lit.); 135°C
• 闪点: 105.8 °F; 41 °C; 41°C; 41°C(105°F)
• 密度: 1.222; 1.222 g/mL at 25 °C(lit.); 1.226; 1.227 g/mL at 20 °C
• 折射率: 1.4160; n20/D 1.416(lit.); n20/D 1.418

安全信息

• 保存注意事项: Corrosive/Flammable/Harmful/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 2920; UN2920
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 10-14-22-34-37; 10-34-37
• 安全公开号: 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H226-H314; H301-H335-H314-H318-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

产品相关信息

• 纯度: ≥97.0% (AT); 98%
• 级别: purum
• 线性分子式: ClCOCOOCH2CH3

详细说明

Sigma Aldrich - E43101

包装
25, 100, 500 g in glass bottle

Sigma Aldrich - 75753

Other Notes
用于简易制备 α-酮酯的试剂1

参考文献

• Reaction with imidazole, followed by a Grignard reagent, provides a route to ɑ-keto esters, generally in good yield: J. Org. Chem., 46, 211 (1981).
• In the presence of pyridine, electron-rich alkenes give 2-oxo-3-alkenoic esters: Synthesis, 137 (1986):