| 93824-69-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 93824-69-2
• 化学式: C₉H₁₁O
• 分子量: 135.186
• InChiKey: HIFIEJTZCQBFCV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  3,4-二氢-1H-苯并吡喃 生成
  参考文献：
  名称：

  GILBERT, BRUCE C.;MCCLELAND, CEDRIC W., J. CHEM. SOC. PERKIN TRANS. PT 2,(1989) N0, C. 1545-1551

  摘要：

  DOI：

文献信息

• Absolute rate constants for the addition of hydroxymethyl radicals to alkenes in methanol solution
  作者：J. Q. Wu、H. Fischer

  DOI：10.1002/kin.550270207

  日期：1995.2

  AbstractAbsolute rate constants and their temperature dependencies were determined for the addition of hydroxymethyl radicals (CH2OH) to 20 mono‐ or 1,1‐disubstituted alkenes (CH2 = CXY) in methanol by time‐resolved electron spin resonance spectroscopy. With the alkene substituents the rate constants at 298 K (k298) vary from 180 M−1s−1 (ethyl vinylether) to 2.1 middot; 106 M−1s−1 (acrolein). The frequency factors obey log A/M−1s−1 = 8.1 ± 0.1, whereas the activation energies (Ea) range from 11.6 kJ/mol (methacrylonitrile) to 35.7 kJ/mol (ethyl vinylether). As shown by good correlations with the alkene electron affinities (EA), log k298/M−1s−1 = 5.57 + 1.53 · EA/eV (R2 = 0.820) and Ea = 15.86 − 7.38 · EA/eV (R2 = 0.773), hydroxymethyl is a nucleophilic radical, and its addition rates are strongly influenced by polar effects. No apparent correlation was found between Ea or log k298 with the overall reaction enthalpy. © 1995 John Wiley & Sons, Inc.
• GILBERT, BRUCE C.;MCCLELAND, CEDRIC W., J. CHEM. SOC. PERKIN TRANS. PT 2,(1989) N0, C. 1545-1551
  作者：GILBERT, BRUCE C.、MCCLELAND, CEDRIC W.

  DOI：——

  日期：——