| 1309251-13-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• CAS: 1309251-13-5
• 化学式: C₁₂H₁₇BrO₂
• 分子量: 273.17
• InChiKey: CJSHRDHQDLPQHI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.73
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  37.3
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 哌啶乙酸盐 、 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 、 异丙醇 、 mineral oil 为溶剂， 反应 11.0h， 生成 2-[4-(2-{5-tert-butyl-2-(2,6-di-tert-butyl-4-methylphenoxy)-3-[2-(1,3,3-trimethyl-1,3-dihydroindol-2-ylidene)ethylidene]cyclohex-1-enyl}vinyl)-3-cyano-5,5-dimethyl-5H-furan-2-ylidene]malononitrile
  参考文献：
  名称：

  Synthesis, linear & non linear optical (NLO) properties of some indoline based chromophores

  摘要：

  A series of indoline-pi-acceptor chromophores has been synthesized and the members first hyper-polarizabilities measured to investigate the effect of conjugation length, the use of various substituents and configurational locking on the nonlinear optical response. While increasing the length of the conjugated interconnect enhances the optical nonlinearity, ring locking was found to have little effect, although this is thought to be due to the electronic properties of the substituent groups, rather than structural factors. Nonetheless, all of the compounds were found to have high molecular hyper-polarizabilities with values of up to 1485 x 10(-30) esu when measured in chloroform at 1300 nm, findings which confirm that these chromophores are excellent candidates for further study. X-ray crystallographic studies were performed on three of the compounds and bond length alternation values obtained; these were found to correlate well with the observed molecular responses. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2010.10.010
• 作为产物：
  描述：

  4-叔丁基环己酮 、 N,N-二甲基甲酰胺 在 三溴化磷 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  Synthesis, linear & non linear optical (NLO) properties of some indoline based chromophores

  摘要：

  A series of indoline-pi-acceptor chromophores has been synthesized and the members first hyper-polarizabilities measured to investigate the effect of conjugation length, the use of various substituents and configurational locking on the nonlinear optical response. While increasing the length of the conjugated interconnect enhances the optical nonlinearity, ring locking was found to have little effect, although this is thought to be due to the electronic properties of the substituent groups, rather than structural factors. Nonetheless, all of the compounds were found to have high molecular hyper-polarizabilities with values of up to 1485 x 10(-30) esu when measured in chloroform at 1300 nm, findings which confirm that these chromophores are excellent candidates for further study. X-ray crystallographic studies were performed on three of the compounds and bond length alternation values obtained; these were found to correlate well with the observed molecular responses. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2010.10.010