Z-3-(2-thienyl)-2-phenylacrylic acid | 10569-35-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Z-3-(2-thienyl)-2-phenylacrylic acid
• 英文别名: 3-(2-thienyl)-2-phenylacrylic acid；α-Phenyl-β(2-thienyl)-acrylsaeure；α-Phenyl-2-thiophenacrylsaeure；2-phenyl-3-thiophen-2-yl-acrylic acid；2-phenyl-3c-[2]thienyl-acrylic acid；2-Phenyl-3c-[2]thienyl-acrylsaeure；(Z)-2-phenyl-3-thiophen-2-ylprop-2-enoic acid
• CAS: 10569-35-4
• 化学式: C₁₃H₁₀O₂S
• 分子量: 230.287
• InChiKey: YWTATITWHQRQBK-XFXZXTDPSA-N

物化性质

• 熔点：
  184-186°C
• 沸点：
  343.7±27.0 °C(Predicted)
• 密度：
  1.303±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  65.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  2-氨基苯硫醇 、 Z-3-(2-thienyl)-2-phenylacrylic acid 反应 1.0h， 以22.1%的产率得到(2S,3S)-3-Phenyl-2-thiophen-2-yl-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one
  参考文献：
  名称：

  Levai; Duddeck, Pharmazie, 1983, vol. 38, # 12, p. 827 - 828

  摘要：

  DOI：
• 作为产物：
  描述：

  2-噻吩甲醛 、 苯乙酸 在 乙酸酐 、 三乙胺 作用下， 生成 E-3-(2-thienyl)-2-phenylacrylic acid 、 Z-3-(2-thienyl)-2-phenylacrylic acid
  参考文献：
  名称：

  Fisichella et al., Annali di Chimica, 1973, vol. 63, p. 55,57

  摘要：

  DOI：

文献信息

• Karminski-Zamola, G.; Bajic, M., Synthetic Communications, 1989, vol. 19, # 7,8, p. 1325 - 1334
  作者：Karminski-Zamola, G.、Bajic, M.

  DOI：——

  日期：——
• Karminski-Zamola, Grace; Bajic, Miro, Heterocycles, 1985, vol. 23, # 6, p. 1497 - 1501
  作者：Karminski-Zamola, Grace、Bajic, Miro

  DOI：——

  日期：——
• Badger et al., Australian Journal of Chemistry, 1966, vol. 19, p. 1243,1248
  作者：Badger et al.

  DOI：——

  日期：——
• CH⋯S hydrogen bonds as the organising force in 2,3-thienyl- and phenyl- or 2,3-dithienyl-substituted propenoic acid aggregates studied by the combination of FT-IR spectroscopy and computations
  作者：K. Csankó、L. Illés、K. Felföldi、J.T. Kiss、P. Sipos、I. Pálinkó

  DOI：10.1016/j.molstruc.2010.09.033

  日期：2011.5

  Various propenoic acid stereoisomers 2,3-disubstituted with thienyl and/or phenyl groups were synthesised and their aggregation behaviour was studied both in solution and in the solid state by experimental (mid-range FT-IR spectroscopy) and computational (semiempirical and ab initio) methods. Experimental approach embraced the identification of potential hydrogen bonding sites through finding the relevant IR bands and monitoring their displacement upon increasing the acid concentration in solution and on going from solution to the solid state. In solution O-H center dot center dot center dot O hydrogen bonds were only found providing short-range ordering, while in the solid state C-H center dot center dot center dot S hydrogen bonds were identified. Hydrogen bonding sites could be assigned and relevant aggregate models could be built. Molecular modelling allowed obtaining good estimates for hydrogen bond lengths and angles and visualisation of the geometric arrangements. (C) 2010 Elsevier B.V. All rights reserved.
• CORRAL, C.;LASSO, A.;LISSAVETZKY, J.;ALVAREZ-INSUA, A. S.;VALDEOLMILLOS, +, HETEROCYCLES, 1985, 23, N 6, 1431-1435
  作者：CORRAL, C.、LASSO, A.、LISSAVETZKY, J.、ALVAREZ-INSUA, A. S.、VALDEOLMILLOS, +

  DOI：——

  日期：——