ethyl 2-cyano(,1-13C2)acetate

• ChemBase编号: 168214
• 分子式: C5H7NO2
• 平均质量: 115.09988968
• 单一同位素质量: 115.05438815
• SMILES: [13C](=O)(C[13C]#N)OCC
• Canonical SMILES: CCO[13C](=O)C[13C]#N
• InChI: InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3/i4+1,5+1
• InChIKey: ZIUSEGSNTOUIPT-MQIHXRCWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-cyano(,1-^1^3C₂)acetate
• IUPAC传统名: ethyl 2-cyano(,1-^1^3C₂)acetate
• 别名: 2-Cyano-acetic Acid Ethyl Ester-13C2; (Ethoxycarbonyl)acetonitrile-13C2; Cyanoacetic Αcid Εthyl Εster-13C2; Cyanoacetic Ester-13C2; Ethyl 2-Cyanoacetate-13C2; Ethyl Cyanacetate-13C2; Ethyl Cyanoacetate-13C2; Ethyl Cyanoethanoate-13C2; Ethyl α-Cyanoacetate-13C2; Malonic Acid Ethyl Ester Nitrile-13C2; NSC 8844-13C2; Ethyl Cyanoacetate-13C2

登记号

• PubChem SID: 162262346
• PubChem CID: 71316450

理论计算性质

• Acid pKa: 8.98093
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.22939026
• LogD (pH = 7.4): 0.2182929
• Log P: 0.22953361
• 摩尔折射率: 27.4848 cm^3
• 极化性: 10.614262 Å^3
• 极化表面积: 50.09 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

• 溶解度: Dichloromethane
• 外观: Yellow Oil