syn-1-(1-methylpropylidene)indene | 122603-14-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚和异茚
• 英文名称: syn-1-(1-methylpropylidene)indene
• 英文别名: 6,6'-methyl,ethyl-benzofulvene
• CAS: 122603-14-9
• 化学式: C₁₃H₁₄
• 分子量: 170.254
• InChiKey: FHBCWQPVWKFOCV-BENRWUELSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  13.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  2-溴苯甲醚 、 syn-1-(1-methylpropylidene)indene 在 正丁基锂 作用下， 以 正己烷 、 乙醚 为溶剂， 以75%的产率得到3-[2-(2-methoxyphenyl)butan-2-yl]-1H-indene
  参考文献：
  名称：

  Synthesis and characterization of planarly chiral nonbridged bis(1-R-indenyl) zirconium dichloride complexes and X-ray structure of rac-[(η5-C9H6-1-C(CH3)2o-C6H4OCH3)2ZrCl2]·THF

  摘要：

  Reactions of the lithium salts of 3-substituted indenes 1, 2 with ZrCl4(THF)(2) gave two series of nonbridged bis(1-substituted)indenyl zirconocene dichloride complexes. Fractional recrystallization from THF-petroleum ether furnished the pure racemic and mesomeric isomers of [(eta(5)-(CH6)-H-9-1-C(R-1)(R-2)-o-C6H4-OCH3)(2)ZrCl2](.)nTHF (R-1 = R-2 = CH3, n = 1, rac-1a and meso-1b; R-1 = CH3, R-2 = C2H5; n = 0.5 or 0. rac-2a and meso-2b), respectively. Complex 1a was further characterized by X-ray diffraction to have a C. symmetrically racemic structure, where the six-member rings of the indenyl parts are oriented laterally and two o-CH3O-C6H2-C(CH3)(2)(-) substituents are oriented to the open side of the metallocene (Ind: bis-lateral, anti; Substituent: bis-central, syn). The four zirconocene complexes are highly symmetrical in solution as characterized by room temperature H-1-NMR. however H-1-H-1 NOESY of meso-1b shows that some of the NOE interactions arise from the two separated indenyl parts of the same molecule, which can only be explained well by taking into account the torsion isomers in solution. (C) 2002 Published by Elsevier Science B.V.

  DOI：

  10.1016/s0022-328x(02)01197-x