B-methylborinane | 75126-76-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 金属杂环化合物
• 英文名称: B-methylborinane
• 英文别名: 1-methyl-1-boracyclohexane；1-Methylborinane
• CAS: 75126-76-0
• 化学式: C₆H₁₃B
• 分子量: 95.9802
• InChiKey: XXZSKSHQTBJODO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.29
• 重原子数：
  7
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  1-辛炔 、 B-methylborinane 生成 2-壬炔 、 6-tridecyn-1-ol
  参考文献：
  名称：

  Vinylic organoboranes. 4. A general, one-pot synthesis of 6- and 7-alkyn-1-ols via boracyclanes. Influence of steric effects in the iodination of lithium alkynyl ate complexes of dialkylborinates

  摘要：

  DOI：

  10.1021/jo00374a005
• 作为产物：
  描述：

  (η(5)-C5H5)2ZrCl(μ-H)2BC5H10 、 甲基锂 以 not given 为溶剂， 生成 Cp2ZrH((μ-H)2BC5H10) 、 Cp2Zr(CH3)((μ-H)2BC5H10) 、 B-methylborinane
  参考文献：
  名称：

  Cyclic Hydroborate Complexes of Metallocenes III. Syntheses and Structures of Zirconocene Boracyclohexane Derivatives Cp₂Zr(X){(μ-H)₂BC₅H₁₀} (X = H, CH₃, H₂BC₅H₁₀)

  摘要：

  In reactions of Cp2ZrCl{(mu-H)(2)BC5H10}, 1, with LiH, Cl- is replaced to produce Cp2ZrH{(mu-H)(2)BC5H10}, 2. Reaction of 1 with K[H2BC5K10] yields Cp2Zr{(mu-H)(2)BC5H10}(2), 4 The methyl-substituted compound Cp2Zr(CH3){(mu-H)(2)BC5H10}, 3, is prepared from the reaction of Cp2ZrCl(CH3) with K[H2BC5H10]. The synthetic route for the preparation of 3 prevents side reactions that occur in the direct alkylation of zirconocene organohydroborate complexes. Proton NMR spectra of 2 at elevated temperatures indicate that intramolecular hydrogen exchange occurs among Zr-H-B hydrogens, terminal H on Zr, and Cp hydrogens. The structures of 2, 3, and 4 are reported. Crystal data for 2: space group Abm2 (No. 39), a = 11.423(2) Angstrom, b = 14.138(3) Angstrom, c = 9.025(5) Angstrom, Z = 4. Crystal data for 3: space group Pbca (No. 61), a = 8.469(4) Angstrom, b = 16.828(9) Angstrom, c = 21.897(8) Angstrom, Z = 8. Crystal data for 4: space group C2/c (No. 15), a = 16.222(7) Angstrom, b = 9.434(2) Angstrom, c = 13.131(5) Angstrom, beta = 102.97(3)degrees, Z = 4.

  DOI：

  10.1021/ic9803917