trans-2-Methoxy-3-brom-tetrahydropyran | 5324-21-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧烷类
• 英文名称: trans-2-Methoxy-3-brom-tetrahydropyran
• 英文别名: trans-3-Brom-2-methoxy-tetrahydro-pyran；trans-3-bromo-2-methoxytetrahydropyran；(2S,3S)-3-bromo-2-methoxyoxane
• CAS: 5324-21-0；19467-32-4；20183-03-3；70327-81-0
• 化学式: C₆H₁₁BrO₂
• 分子量: 195.056
• InChiKey: KDNZVQWZDAOKBR-WDSKDSINSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2932999099

反应信息

• 作为反应物：
  描述：

  trans-2-Methoxy-3-brom-tetrahydropyran 、 sodium dicarbonyl(cyclopentadienyl)ferrate 以 四氢呋喃 为溶剂， 以33%的产率得到cis-3-[η5-cyclopentadienyldicarbonyliron(II)]-2-methoxytetrahydropyran
  参考文献：
  名称：

  Chemical shift effects in the 13C-NMR spectra of [(C5H5)(CO)2FeII]-substituted cyclohexanes, dioxanes and tetrahydropyrans

  摘要：

  A set of empirically derived C-13-NMR chemical shift additivity constants have been calculated for the Fp-substituent on cyclohexane, tetrahydropyran and dioxane rings. These were tested against a series of alkyl substituted Fp-complexes. These parameters prove to be highly reliable; the calculated and experimental chemical shifts are within +/-1 ppm. The parameters vary greatly between ring systems. One explanation for the differences relates to changes in conformation about the. bond connecting the Fp-group to the various rings. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(01)00874-9

文献信息

• Chemical shift effects in the 13C-NMR spectra of [(C5H5)(CO)2FeII]-substituted cyclohexanes, dioxanes and tetrahydropyrans
  作者：Hong-ju Li、Alfredo Castro、Mark M Turnbull

  DOI：10.1016/s0022-328x(01)00874-9

  日期：2001.7

  A set of empirically derived C-13-NMR chemical shift additivity constants have been calculated for the Fp-substituent on cyclohexane, tetrahydropyran and dioxane rings. These were tested against a series of alkyl substituted Fp-complexes. These parameters prove to be highly reliable; the calculated and experimental chemical shifts are within +/-1 ppm. The parameters vary greatly between ring systems. One explanation for the differences relates to changes in conformation about the. bond connecting the Fp-group to the various rings. (C) 2001 Elsevier Science B.V. All rights reserved.