2-(4-Heptylphenyl)-2,3-dihydrobenzopyran-6-carboxylic acid | 158634-46-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: 2-(4-Heptylphenyl)-2,3-dihydrobenzopyran-6-carboxylic acid
• 英文别名: 2-(4-heptylphenyl)-3,4-dihydro-2H-chromene-6-carboxylic acid
• CAS: 158634-46-9
• 化学式: C₂₃H₂₈O₃
• 分子量: 352.474
• InChiKey: HUZNXAQUYUNPLA-UHFFFAOYSA-N

物化性质

• 沸点：
  525.2±50.0 °C(predicted)
• 密度：
  1.103±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  26
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(4-Heptylphenyl)-2,3-dihydrobenzopyran-6-carboxylic acid 在 氯化亚砜 作用下， 反应 1.0h， 生成 2-(4-heptylphenyl)-3,4-dihydro-2H-chromene-6-carbonyl chloride
  参考文献：
  名称：

  Synthesis and Properties of a New Family of Chiral Mesogens Containing the 2,3-Dihydrobenzopyran Nucleus

  摘要：

  A new class of mesogens A with a central chiral core based on the 2,3-dihydrobenzopyran nucleus was synthesized both in the racemic and optically pure form, and the thermotropic properties were studied. The distortion from structural linearity due to the presence of the 2,3-dihydropyran ring does not inhibit the existence of mesophases, and Ch, S-A, and S-C phases were observed according to the substituents present. The conformational constrictions imposed by cyclization proved not to be very important in determining the compactness of the cholesteric helix.

  DOI：

  10.1021/jo00099a022
• 作为产物：
  描述：

  4-正庚基苯甲酰氯 在 palladium on activated charcoal 吡啶 、 盐酸 、 氢氧化钾 、 正丁基锂 、 硫酸 、 氢气 、 溴 作用下， 以 吡啶 、 乙醚 、 乙醇 、 溶剂黄146 为溶剂， 90.0 ℃ 、500.0 kPa 条件下， 反应 52.75h， 生成 2-(4-Heptylphenyl)-2,3-dihydrobenzopyran-6-carboxylic acid
  参考文献：
  名称：

  Synthesis and Properties of a New Family of Chiral Mesogens Containing the 2,3-Dihydrobenzopyran Nucleus

  摘要：

  A new class of mesogens A with a central chiral core based on the 2,3-dihydrobenzopyran nucleus was synthesized both in the racemic and optically pure form, and the thermotropic properties were studied. The distortion from structural linearity due to the presence of the 2,3-dihydropyran ring does not inhibit the existence of mesophases, and Ch, S-A, and S-C phases were observed according to the substituents present. The conformational constrictions imposed by cyclization proved not to be very important in determining the compactness of the cholesteric helix.

  DOI：

  10.1021/jo00099a022

文献信息

• Bonini Bianca F., Carboni Paolo, Gottarelli Giovanni, Masiero Stefano, Sp+, J. Org. Chem, 59 (1994) N 20, S 5930-5936
  作者：Bonini Bianca F., Carboni Paolo, Gottarelli Giovanni, Masiero Stefano, Sp+

  DOI：——

  日期：——
• Synthesis and Properties of a New Family of Chiral Mesogens Containing the 2,3-Dihydrobenzopyran Nucleus
  作者：Bianca F. Bonini、Paolo Carboni、Giovanni Gottarelli、Stefano Masiero、Gian Piero Spada

  DOI：10.1021/jo00099a022

  日期：1994.10

  A new class of mesogens A with a central chiral core based on the 2,3-dihydrobenzopyran nucleus was synthesized both in the racemic and optically pure form, and the thermotropic properties were studied. The distortion from structural linearity due to the presence of the 2,3-dihydropyran ring does not inhibit the existence of mesophases, and Ch, S-A, and S-C phases were observed according to the substituents present. The conformational constrictions imposed by cyclization proved not to be very important in determining the compactness of the cholesteric helix.