(5-氯-6-甲基-2-吡啶基)甲醇 | 137778-09-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: (5-氯-6-甲基-2-吡啶基)甲醇
• 英文名称: 3-chloro-2-methyl-6-pyridylmethanol
• 英文别名: (5-Chloro-6-methylpyridin-2-yl)methanol
• CAS: 137778-09-7
• 化学式: C₇H₈ClNO
• 分子量: 157.6
• InChiKey: HFHFERIGQJWZPE-UHFFFAOYSA-N

物化性质

• 沸点：
  238.8±35.0 °C(Predicted)
• 密度：
  1.263±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  33.1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933399090

反应信息

• 作为反应物：
  描述：

  (5-氯-6-甲基-2-吡啶基)甲醇 在 selenium(IV) oxide 、 硝酸 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 4.5h， 生成 3-氯-2-甲基吡啶
  参考文献：
  名称：

  Ban-Oganowska, Hanna; Talik, Tadeusz, Polish Journal of Chemistry, 1991, vol. 65, # 2-3, p. 289 - 295

  摘要：

  DOI：
• 作为产物：
  描述：

  3-氯-2,6-二甲基吡啶 在 盐酸 、 乙酸酐 作用下， 反应 6.0h， 生成 (5-氯-6-甲基-2-吡啶基)甲醇
  参考文献：
  名称：

  Structural and spectroscopic evidence of hydrogen bonding in 3-bromo-5-hydroxy-2,6-dimethylpyridine and 3-chloro-5-hydroxy-2,6-dimethylpyridine

  摘要：

  The crystal structures of 3-chloro-5-hydroxy-2,6-dimethylpyridine (ClHDMP) and 3-bromo-5-hydroxy-2, 6-dimethylpyridine (BrHDMP) were determined at room temperature. Although ClHDMP is monoclinic, space group P2(1)/c, and BrHDMP is orthorhombic, space group Pna2(1), the molecular conformation is essentially the same in both compounds. The structure consists of two parallel infinite chains of formula units linked through hydrogen bonds of the type O-H...N. There is no interconnection between the chains.Fourier transform IR and Raman spectra of ClHDMP and BrHDMP were measured in the 50-3500 cm(-1) frequency range at room temperature. The vibrational assignment of the observed bands is proposed. The appearance of the characteristic vibrational features in the spectra of these compounds is discussed in terms of strong asymmetric hydrogen bonding. The bands observed at approximately 2800-2850, 2500-2550 and 1800-1850 cm(-1) are assigned to the O-H stretching modes and those at 1400-1410 and 900-950 cm(-1) to delta(O-H) and gamma(O-H) modes, respectively. The nu(O-H) vibrations of the hydrogen bonds appear at 130-140 cm(-1). The calculation of gamma(O-H) frequencies and other parameters describing the strong hydrogen bonding, such as the Fermi coupling constant \W\, the separation of the unperturbed vibrational levels (Delta(0)), etc., has been performed. The positions of gamma(O-H) bands have been found to agree with those predicted from the perturbed nu(O-H) patterns. Comparison of the structural and vibrational characteristics of hydrogen bonds in ClHDMP and BrHDMP has indicated that a stronger hydrogen bonding exists in the bromo-derivative. (C) 1997 Elsevier Science B.V.

  DOI：

  10.1016/s0022-2860(96)09359-3

文献信息

• Structural and spectroscopic evidence of hydrogen bonding in 3-bromo-5-hydroxy-2,6-dimethylpyridine and 3-chloro-5-hydroxy-2,6-dimethylpyridine
  作者：J. Hanuza、M. Ma̧czka、A. Waśkowska、W. Oganowski、M. Andruszkiewicz、H. Ban-Oganowska、B. Lutz、J.H. van der Maas

  DOI：10.1016/s0022-2860(96)09359-3

  日期：1997.2

  The crystal structures of 3-chloro-5-hydroxy-2,6-dimethylpyridine (ClHDMP) and 3-bromo-5-hydroxy-2, 6-dimethylpyridine (BrHDMP) were determined at room temperature. Although ClHDMP is monoclinic, space group P2(1)/c, and BrHDMP is orthorhombic, space group Pna2(1), the molecular conformation is essentially the same in both compounds. The structure consists of two parallel infinite chains of formula units linked through hydrogen bonds of the type O-H...N. There is no interconnection between the chains.Fourier transform IR and Raman spectra of ClHDMP and BrHDMP were measured in the 50-3500 cm(-1) frequency range at room temperature. The vibrational assignment of the observed bands is proposed. The appearance of the characteristic vibrational features in the spectra of these compounds is discussed in terms of strong asymmetric hydrogen bonding. The bands observed at approximately 2800-2850, 2500-2550 and 1800-1850 cm(-1) are assigned to the O-H stretching modes and those at 1400-1410 and 900-950 cm(-1) to delta(O-H) and gamma(O-H) modes, respectively. The nu(O-H) vibrations of the hydrogen bonds appear at 130-140 cm(-1). The calculation of gamma(O-H) frequencies and other parameters describing the strong hydrogen bonding, such as the Fermi coupling constant \W\, the separation of the unperturbed vibrational levels (Delta(0)), etc., has been performed. The positions of gamma(O-H) bands have been found to agree with those predicted from the perturbed nu(O-H) patterns. Comparison of the structural and vibrational characteristics of hydrogen bonds in ClHDMP and BrHDMP has indicated that a stronger hydrogen bonding exists in the bromo-derivative. (C) 1997 Elsevier Science B.V.
• Ban-Oganowska, Hanna; Talik, Tadeusz, Polish Journal of Chemistry, 1991, vol. 65, # 2-3, p. 289 - 295
  作者：Ban-Oganowska, Hanna、Talik, Tadeusz

  DOI：——

  日期：——