1-chloro-2-methylaziridine | 83708-85-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环丙烷
• 英文名称: 1-chloro-2-methylaziridine
• 英文别名: N-chloro-2-methylaziridine
• CAS: 83708-85-4
• 化学式: C₃H₆ClN
• 分子量: 91.5403
• InChiKey: IADSLMKKPWETFK-UHFFFAOYSA-N

物化性质

• 沸点：
  70.6±23.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  3
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-chloro-2-methylaziridine 生成 3-Methyl-2H-azirine
  参考文献：
  名称：

  Microwave spectrum of 3-methyl-2H-azirine

  摘要：

  The microwave spectrum of 3-methyl-2H-azirine produced by pyrolyzing N-chloro-2-methylaziridine was observed. This new, unstable molecule was identified based on a comparison of observed molecular constants and those determined by an ab initio MO calculation. The rotational constants are A = 22338.04(4), B = 6618.622(9), and C = 5464.442(7) MHz. The dipole moments obtained are mu(a) = 1.90(5) and mu(b) = 1.86(5) D from the analysis of the Stark effect. The potential barrier to internal rotation of the methyl group was determined by the principal axis method (PAM) to be V-3 = 1315(10)cal mol(-1). (C) 1997 Elsevier Science B.V.

  DOI：

  10.1016/s0022-2860(97)00159-2

文献信息

• Microwave spectrum of 3-methyl-2H-azirine
  作者：Masaaki Sugie、Harutoshi Takeo、Chi Matsumura

  DOI：10.1016/s0022-2860(97)00159-2

  日期：1997.9

  The microwave spectrum of 3-methyl-2H-azirine produced by pyrolyzing N-chloro-2-methylaziridine was observed. This new, unstable molecule was identified based on a comparison of observed molecular constants and those determined by an ab initio MO calculation. The rotational constants are A = 22338.04(4), B = 6618.622(9), and C = 5464.442(7) MHz. The dipole moments obtained are mu(a) = 1.90(5) and mu(b) = 1.86(5) D from the analysis of the Stark effect. The potential barrier to internal rotation of the methyl group was determined by the principal axis method (PAM) to be V-3 = 1315(10)cal mol(-1). (C) 1997 Elsevier Science B.V.