3,5-dimethyl-4-isothiocyanatophenol | 1246818-00-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 3,5-dimethyl-4-isothiocyanatophenol
• 英文别名: 4-Isothiocyanato-3,5-dimethylphenol
• CAS: 1246818-00-7
• 化学式: C₉H₉NOS
• 分子量: 179.243
• InChiKey: CEUCLBRTBJPLGR-UHFFFAOYSA-N

物化性质

• 沸点：
  341.0±42.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)
• 溶解度：
  甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  64.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,5-dimethyl-4-isothiocyanatophenol 、 3-氨基-1-丙醇 在 盐酸 作用下， 以 二氯甲烷 、 水 为溶剂， 生成 2-(4-hydroxy-2,6-dimethylanilino)-5,6-dihydro-4H-1,3-thiazin-3-ium chloride 、 2-(4-hydroxy-2,6-dimethylanilino)-5,6-dihydro-4H-1,3-thiazin-3-ium chloride
  参考文献：
  名称：

  Polymorphism in 2-(4-hydroxy-2,6-dimethylanilino)-5,6-dihydro-4H-1,3-thiazin-3-ium chloride

  摘要：

  Details of the structures of two conformational polymorphs of the title compound, C(12)H(17)N(2)OS(+)center dot Cl(-), are reported. In form (I) (space group P (1) over bar), the two N-H groups of the cation are in a trans conformation, while in form (II) (space group P2(1)/c), they are in a cis arrangement. This results in different packing and hydrogen-bond arrangements in the two forms, both of which have extended chains lying along the a direction. In form (I), these chains are composed of centrosymmetric R(4)(2)(18) (N-H center dot center dot center dot Cl and O-H center dot center dot center dot Cl) hydrogen-bonded rings and R(2)(2)(18) (N-H center dot center dot center dot O) hydrogen-bonded rings. In form (II), the chains are formed by centrosymmetric R(4)(2)(18) (N-H center dot center dot center dot Cl and O-H center dot center dot center dot Cl) hydrogen-bonded rings and by R(4)(2)(12) (N-H center dot center dot center dot Cl) hydrogen-bonded rings.

  DOI：

  10.1107/s0108270110045099

文献信息

• THIAZOLE AND OXAZOLE DERIVATIVES WHICH MODULATE PPAR ACTIVITY
  申请人：Warner-Lambert Company LLC

  公开号：EP1482935B1

  公开（公告）日：2008-08-20