ethyl 4-chloro-3-oxobutanoate

• ChemBase编号: 85727
• 分子式: C6H9ClO3
• 平均质量: 164.58686
• 单一同位素质量: 164.02402183
• SMILES: O=C(CC(=O)CCl)OCC
• Canonical SMILES: CCOC(=O)CC(=O)CCl
• InChI: InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
• InChIKey: OHLRLMWUFVDREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-3-oxobutanoate
• IUPAC传统名: ethyl 4-chloro-3-oxobutanoate
• 别名: 4-氯乙酰乙酸乙酯; 4-Chloro-3-oxobutanoic Acid Ethyl Ester; Ethyl 3-Oxo-4-chlorobutanoate; Ethyl γ-Chloroacetoacetate; Ethyl ω-Chloroacetoacetate; γ-Chloroacetoacetic Acid Ethyl Ester; ethyl 4-chloro-3-oxobutanoate; Ethyl 4-chloroacetoacetate; Ethyl 4-chloro-3-oxobutanoate; Ethyl 4-chloroacetoacetate; 4-Chloroacetoacetic acid ethyl ester

登记号

• CAS号: 638-07-3
• EC号: 211-317-0
• MDL号: MFCD00000939
• Beilstein号: 1761275
• PubChem SID: 162072843; 24853676; 24850895
• PubChem CID: 69484

理论计算性质

• Acid pKa: 9.120907
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2717835
• LogD (pH = 7.4): 1.2637123
• Log P: 1.0385541
• 摩尔折射率: 36.8098 cm^3
• 极化性: 14.591225 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Clear Colorless Liquid
• 熔点: -8°C
• 沸点: 115 °C/14 mmHg(lit.); 115°C/14mm; 220°C
• 闪点: 105 °C; 105°C; 221 °F; 92°C(198°F)
• 密度: 1.212; 1.218; 1.218 g/mL at 25 °C(lit.)
• 折射率: 1.452; 1.4520; n20/D 1.452; n20/D 1.452(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Toxic/Corrosive/Lachrymatory/Store under Argon
• RTECS编号: AK5110000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 2922; UN2922
• 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: 25-34; 25-34-51/53
• 安全公开号: 26-36/37/39-45-57; 26-36-45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H314; H301-H314-H318-H227-H401-H411
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P301 + P310-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 2922 8/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (GC); ≥97.0% (GC); 95%; 97%
• 级别: Lonza quality; purum
• 杂质: ≤0.04% metyl-4-chloroacetoacetate
• 线性分子式: ClCH2COCH2CO2C2H5

详细说明

Sigma Aldrich - 180769

包装
50, 250 g in glass bottle

Sigma Aldrich - 690295

包装
1 kg in poly bottle
25 kg in comp drum

参考文献

• Isothiocyanates similarly give 2-aminothiophenones: J. Chem. Soc., Perkin 1, 1078 (1981).
• Reacts at the 2-position with isocyanates in the presence of base to give 2-aminofuranone derivatives via a ketene N-acetal intermediate: Chem. Ber., 109, 212 (1976):
  
• Acid-catalyzed reaction with phenols gives 3-(chloromethyl)coumarins, readily convertible to benzofuran-3-acetic acids: Heterocycles, 41, 647 (1995):