ethyl 4-chloro(2H6)butanoate

• ChemBase编号: 168469
• 分子式: C6H11ClO2
• 平均质量: 150.60334
• 单一同位素质量: 150.04475727
• SMILES: ClCCCC(=O)OCC
• Canonical SMILES: ClCCCC(=O)OCC
• InChI: InChI=1S/C6H11ClO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
• InChIKey: OPXNFHAILOHHFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro(^2H₆)butanoate
• IUPAC传统名: ethyl 4-chloro(^2H₆)butanoate
• 别名: Ethyl γ-Chlorobutyrate-d6; Ethyl ω-Chlorobutyrate-d6; NSC 81215-d6; Ethyl 4-Chlorobutyrate-d6; 4-Chloro-butanoic Acid Ethyl Ester-d6; 4-Chloro-butyric Acid Ethyl Ester-d6

登记号

• CAS号: 927810-76-2
• PubChem SID: 162262601
• PubChem CID: 71316553

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.3423741
• LogD (pH = 7.4): 1.3423741
• Log P: 1.3423741
• 摩尔折射率: 36.369 cm^3
• 极化性: 14.426361 Å^3
• 极化表面积: 26.3 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; Dichloromethane; Tetrahydrofuran
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - E901832

Reagent used in the preparation of labelled cyclopropane derivatives.

参考文献

• Antipenko, L., et al.: Chem. Pharm. Bull., 57, 580 (2009)
• Kumar, A., et al.: Bioorg. Med. Chem., 17, 5285 (2009)