2-[1-ethoxy(1,2-13C2)ethylidene]propanedinitrile

• ChemBase编号: 165111
• 分子式: C7H8N2O
• 平均质量: 138.13652968
• 单一同位素质量: 138.07037256
• SMILES: [13CH3][13C](=C(C#N)C#N)OCC
• Canonical SMILES: CCO[13C](=C(C#N)C#N)[13CH3]
• InChI: InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3/i2+1,6+1
• InChIKey: BOSVWXDDFBSSIZ-PYASWXJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-ethoxy(1,2-^1^3C₂)ethylidene]propanedinitrile
• IUPAC传统名: 2-[1-ethoxy(1,2-^1^3C₂)ethylidene]propanedinitrile
• 别名: (1-Ethoxyethylidene)malonitrile-13C2; 1-Ethoxyethylidenemalononitrile-13C2; 2-(1-Ethoxyethylidene)malononitrile-13C2; 2-Cyano-3-ethoxy-3-methylacrylonitrile-13C2; NSC 11585-13C2; α-Cyano-β-methyl-β-ethoxyacrylonitrile-13C2

登记号

• PubChem SID: 162259244
• PubChem CID: 71315046

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5209837
• LogD (pH = 7.4): 0.5209837
• Log P: 0.5209837
• 摩尔折射率: 38.6209 cm^3
• 极化性: 13.77775 Å^3
• 极化表面积: 56.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane

详细说明

Toronto Research Chemicals - C981917

Herbicide and growth regulator.