2-cyclobutylacetonitrile

• ChemBase编号: 143699
• 分子式: C6H9N
• 平均质量: 95.14236
• 单一同位素质量: 95.07349929
• SMILES: C1CC(C1)CC#N
• Canonical SMILES: N#CCC1CCC1
• InChI: InChI=1S/C6H9N/c7-5-4-6-2-1-3-6/h6H,1-4H2
• InChIKey: BWFYLNLITXLIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutylacetonitrile
• IUPAC传统名: 2-cyclobutylacetonitrile
• 别名: Cyclobutylacetonitrile; cyclobutylacetonitrile

登记号

• CAS号: 4426-03-3
• MDL号: MFCD09038154
• PubChem SID: 162237916
• PubChem CID: 22990584

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 1.2475696
• LogD (pH = 7.4): 1.2475696
• Log P: 1.2475696
• 摩尔折射率: 28.1983 cm^3
• 极化性: 10.893077 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 1

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H9N

详细说明

Sigma Aldrich - CBR00052

Other Notes
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