3-(pyridin-2-yl)propanenitrile

• ChemBase编号: 34302
• 分子式: C8H8N2
• 平均质量: 132.16252
• 单一同位素质量: 132.06874827
• SMILES: c1nc(ccc1)CCC#N
• Canonical SMILES: N#CCCc1ccccn1
• InChI: InChI=1S/C8H8N2/c9-6-3-5-8-4-1-2-7-10-8/h1-2,4,7H,3,5H2
• InChIKey: KWGZNYCFTYOQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-2-yl)propanenitrile
• IUPAC传统名: 3-(pyridin-2-yl)propanenitrile
• 别名: 3-Pyridin-2-ylpropanenitrile; 3-(2-Pyridinyl)propanenitrile; 3-(2-pyridinyl)propanenitrile

登记号

• CAS号: 35549-47-4
• MDL号: MFCD06656817
• PubChem SID: 160997609
• PubChem CID: 14687220

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.72505
• LogD (pH = 7.4): 0.76916045
• Log P: 0.7697552
• 摩尔折射率: 38.3652 cm^3
• 极化性: 14.79353 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C8H8N2

详细说明

Sigma Aldrich - CBR00364

Other Notes
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