ethyl 2-cyano-2-phenylbutanoate

• ChemBase编号: 168483
• 分子式: C13H15NO2
• 平均质量: 217.2637
• 单一同位素质量: 217.11027873
• SMILES: C(c1ccccc1)(C(=O)OCC)(CC)C#N
• Canonical SMILES: CCC(c1ccccc1)(C(=O)OCC)C#N
• InChI: InChI=1S/C13H15NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
• InChIKey: VCJAUIYSQAXNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-cyano-2-phenylbutanoate
• IUPAC传统名: ethyl 2-cyano-2-phenylbutanoate
• 别名: 2-Cyano-2-phenyl-butyric Acid Ethyl Ester; α-Cyano-α-ethyl-benzeneacetic Acid Ethyl Ester; NSC 6912; Ethyl Cyanoethylphenylacetate; Ethyl 2-cyano-2-phenylbutanoate

登记号

• CAS号: 718-71-8
• PubChem SID: 162262615
• PubChem CID: 250114

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9069068
• LogD (pH = 7.4): 2.9069068
• Log P: 2.9069068
• 摩尔折射率: 61.2563 cm^3
• 极化性: 23.818779 Å^3
• 极化表面积: 50.09 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; Ether; Ethyl Acetate; Methanol
• 外观: Yellowish Oil

产品相关信息

• 纯度: 95+%