3-(chloromethyl)-1-ethylpyrrolidine

• ChemBase编号: 144044
• 分子式: C7H14ClN
• 平均质量: 147.64576
• 单一同位素质量: 147.08147713
• SMILES: CCN1CCC(C1)CCl
• Canonical SMILES: ClCC1CCN(C1)CC
• InChI: InChI=1S/C7H14ClN/c1-2-9-4-3-7(5-8)6-9/h7H,2-6H2,1H3
• InChIKey: AJMYZJKOOOCLGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(chloromethyl)-1-ethylpyrrolidine
• IUPAC传统名: 3-(chloromethyl)-1-ethylpyrrolidine
• 别名: 3-(Chloromethyl)-1-ethylpyrrolidine; 3-(chloromethyl)-1-ethylpyrrolidine

登记号

• CAS号: 98338-34-2
• MDL号: MFCD09864584
• PubChem SID: 162238261
• PubChem CID: 45157109

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.057053
• LogD (pH = 7.4): -0.6460718
• Log P: 1.2772176
• 摩尔折射率: 41.6302 cm^3
• 极化性: 16.235369 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H14ClN

详细说明

Sigma Aldrich - CBR00305

Other Notes
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