ethyl 2-chloro-3-oxopropanoate

• ChemBase编号: 168471
• 分子式: C5H7ClO3
• 平均质量: 150.56028
• 单一同位素质量: 150.00837176
• SMILES: C(C(=O)OCC)(Cl)C=O
• Canonical SMILES: CCOC(=O)C(C=O)Cl
• InChI: InChI=1S/C5H7ClO3/c1-2-9-5(8)4(6)3-7/h3-4H,2H2,1H3
• InChIKey: DWXKSCKBUSAOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-3-oxopropanoate
• IUPAC传统名: ethyl 2-chloro-3-oxopropanoate
• 别名: 2-Chloro-3-oxo-propanoic Acid Ethyl Ester; 2-Chloro-3-oxopropanoic Acid Ethyl Ester; Ethyl 2-Chloro-2-formylacetate; Ethyl α-Formyl-α-chloroacetate; Ethyl 2-Chloro-2-formylacetateTechnical Grade, 5% Suspension in Benzene

登记号

• CAS号: 33142-21-1
• PubChem SID: 162262603
• PubChem CID: 118030

理论计算性质

• Acid pKa: 7.314847
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6458064
• LogD (pH = 7.4): 0.30717602
• Log P: 0.65240186
• 摩尔折射率: 31.9693 cm^3
• 极化性: 12.789422 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Thick Oil

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - E901885

Material that was assayed to be approximately 80% pure was diluted to 5% in benzene.