potassium 2-methylprop-2-enolate | 84987-76-8

• 分子结构分类: 有机化合物
• 英文名称: potassium 2-methylprop-2-enolate
• CAS: 84987-76-8
• 化学式: C₄H₇O*K
• 分子量: 110.197
• InChiKey: XQZRDPLHKHWABO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.07
• 重原子数：
  6.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  23.06
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  Schwartz's reagent 、 potassium 2-methylprop-2-enolate 以 四氢呋喃 为溶剂， 以25%的产率得到{Zr(η5-C5H5)2(OCH2CH(Me)CH2)}2
  参考文献：
  名称：

  Preparation, characterization and thermal reactions of 1-oxa-2-ziconacyclopentanes and 1-oxa-2-zirconacyclohexane: crystal structures of [{Zr(C5H5)2(OCH2CH2CHMe)}2] and [Zr(C5Me5)2{OCH2(CH2)2CH2}]

  摘要：

  1-Oxa-2-zirconacyclopentanes [{activated Zr(cp)2(OCH2CHRCH2)}2] (R = H, 3a: or Me, 3b) and [{activated Zr(cp)2(OCH2CH2CHMe)}2] 3c (cp = eta-C5H5) formed from the intramolecular hydrozirconation of [Zr(cp)2H(Cl)] with potassium allyl or homoallyl alcoholates have been characterized as dimeric five-co-ordinated metallocene structures. Complex 3c crystallizes in space group P2(1)/n (Z = 2) with a = 17.090(4), b = 8.345(3), c = 8.841(3) angstrom, beta = 102.90(2)-degrees, and R = 0.039 for 2030 reflections. Monomeric [activated Zr(C5Me5)2(OCH2CH2CH2)] 9 and [activated Zr(C5Me5)2{OCH2(CH2)2CH2}] 12 have been prepared by the reaction of appropriate Grignard reagents with [Zr(C5Me5)2Cl2]. Complex 12 crystallizes in space group Pnn2 (Z = 4) with a = 15.634(2), b = 15.024(3), c = 9.571(1) angstrom, and R = 0.074 for 1336 reflections. Remarkable differences in the thermal stability and modes of decomposition have been observed among these complexes depending on the co-ordination numbers of the zirconium atoms and the size of the metallacycles. The mechanisms of thermal reaction of 3 are discussed on the basis of the product analysis and by use of the deuteriated derivatives.

  DOI：

  10.1039/dt9910002851

文献信息

• Synthesis and characterization of 2-[di(cyclopentadienyl)zircona]-1-oxacyclopentanes. X-Ray crystal structure of [(η-C₅H₅)₂ZrOCH₂CH₂CHMe]₂
  作者：Hidemasa Takaya、Masashi Yamakawa、Kazushi Mashima

  DOI：10.1039/c39830001283

  日期：——

  2-[Di(cyclopentadienyl)zircona]-1oxacyclopentanes have been synthesized, isolated, and characterized by spectroscopin and X-ray analyses which show that they are dimeric with five co-ordinated bent metallocene structures; the mechanisms of their thermal decomposition have also been studied.

  2-[Di(cyclopentadienyl)zircona]-1oxacyclopentanes 已被合成、分离，并通过光谱分析和 X 射线分析进行了表征，结果表明它们是具有五个配位弯曲茂金属结构的二聚体；同时还研究了它们的热分解机理。
• Oxyanionic substituent effect on the carbon-hydrogen insertion of carbenes. Reaction of alkoxides with dichlorocarbene and chlorophenylcarbene
  作者：Toshiro Harada、Eiji Akiba、Akira Oku

  DOI：10.1021/ja00347a042

  日期：1983.5
• Saigo; Hashimoto; Sudo, Russian Journal of Organic Chemistry, 1996, vol. 32, # 2, p. 230 - 240
  作者：Saigo、Hashimoto、Sudo

  DOI：——

  日期：——