α-(4-tert-Butylphenyl)-β-[(n-propyloxy)carbonyloxy]-β-(2-trifluoromethylphenyl)acrylonitrile

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: α-(4-tert-Butylphenyl)-β-[(n-propyloxy)carbonyloxy]-β-(2-trifluoromethylphenyl)acrylonitrile
• 英文别名: [(Z)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenyl] propyl carbonate
• 化学式: C₂₄H₂₄F₃NO₃
• 分子量: 431.455
• InChiKey: DUTLUVJFVNRJEA-XUTLUUPISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  59.3
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-叔丁基苯乙腈 、 2-三氟甲基苯甲酰氯 、 氯甲酸丙酯 以 N-甲基乙酰胺 为溶剂， 生成 α-(4-tert-Butylphenyl)-β-[(n-propyloxy)carbonyloxy]-β-(2-trifluoromethylphenyl)acrylonitrile
  参考文献：
  名称：

  Geometrical isomers of acrylonitrile compounds, mixture thereof, and process for producing these

  摘要：

  一种丙烯腈化合物的几何异构体，其化学式为(I)，或其盐，或二者的混合物：[其中T为苯基或吡啶基，其被R2取代，Q为苯基、噻吩基、吡啶基或苄基，可被R3取代，R1为—C(═O)R4或—C(═S)R4，R4为烷基、烯基、炔基、烷氧基、烯氧基、炔氧基、烷硫基、烯硫基、炔硫基、环烷基、环烷氧基、环烷硫基、—N(R5)R6、苯基、苯氧基、苯硫基、苄基、苄氧基、苄硫基、—J、—O—J或—S—J]，其中通过反相液相色谱分析时，具有更长保留时间的几何异构体，其固定相为具有化学键合的二氧化硅，其上选择性地连接了三甲基、辛基和十八烷基之一的烷基，流动相为选择性地从水、甲醇和乙腈中选择的极性溶剂，且几何异构体混合物中含有这种几何异构体的比例较大。

  公开号：

  US06624179B1

文献信息

• GEOMETRICAL ISOMER OF ACRYLONITRILE COMPOUND, MIXTURE THEREOF, AND PROCESS FOR PRODUCING THESE
  申请人：ISHIHARA SANGYO KAISHA, LTD.

  公开号：EP1201646A1

  公开（公告）日：2002-05-02

  A geometrical isomer of an acrylonitrile compound represented by the formula (I) or of its salt, or a mixture thereof: [wherein T is phenyl or pyridyl, which is substituted by R2, Q is phenyl, thienyl, pyridyl or benzyl, which may be substituted by R3, R1 is -C(=O)R4 or -C(=S)R4, R4 is alkyl, alkenyl, alkynyl, alkoxy, alkenyloxy, alkynyloxy, alkylthio, alkenylthio, alkynylthio, cycloalkyl, cycloalkyloxy, cycloalkylthio, -N(R5)R6, phenyl, phenoxy, phenylthio, benzyl, benzyloxy, benzylthio, -J, -O-J or -S-J], wherein the geometrical isomer has a longer retention time when analyzed by reversed phase liquid chromatography in which a packing comprising silica having chemically bonded thereto an alkyl group selected from trimethyl, octyl and octadecyl, is used as the stationary phase, and a polar solvent selected from water, methanol and acetonitrile, is used as the mobile phase, and the geometrical isomer mixture contains such geometrical isomer in a larger proportion.

  式 (I) 所代表的丙烯腈化合物或其盐或其混合物的几何异构体： 烷氧基、烯氧基、炔氧基、烷硫基、烯硫基、炔硫基、环烷基、环烷氧基、环烷硫基、-N(R5)R6、苯基、苯氧基、苯硫基、苄基、苄氧基、苄硫基、-J、-O-J 或 -S-J]、其中几何异构体在使用反相液相色谱法进行分析时具有更长的保留时间，反相液相色谱法的固定相为硅胶填料，硅胶填料上化学键合有选自三甲基、辛基和十八烷基的烷基，流动相为选自水、甲醇和乙腈的极性溶剂，几何异构体混合物中含有较大比例的几何异构体。
• US6624179B1
  申请人：——

  公开号：US6624179B1

  公开（公告）日：2003-09-23
• Geometrical isomers of acrylonitrile compounds, mixture thereof, and process for producing these
  申请人：Ishihara Sangyo Kaisha Ltd.

  公开号：US06624179B1

  公开（公告）日：2003-09-23

  A geometrical isomer of an acrylonitrile compound represented by the formula (I) or of its salt, or a mixture thereof: [wherein T is phenyl or pyridyl, which is substituted by R2, Q is phenyl, thienyl, pyridyl or benzyl, which may be substituted by R3, R1 is —C(═O)R4 or —C(═S)R4, R4 is alkyl, alkenyl, alkynyl, alkoxy, alkenyloxy, alkynyloxy, alkylthio, alkenylthio, alkynylthio, cycloalkyl, cycloalkyloxy, cycloalkylthio, —N(R5)R6, phenyl, phenoxy, phenylthio, benzyl, benzyloxy, benzylthio, —J, —O—J or —S—J], wherein the geometrical isomer has a longer retention time when analyzed by reversed phase liquid chromatography in which a packing comprising silica having chemically bonded thereto an alkyl group selected from trimethyl, octyl and octadecyl, is used as the stationary phase, and a polar solvent selected from water, methanol and acetonitrile, is used as the mobile phase, and the geometrical isomer mixture contains such geometrical isomer in a larger proportion.

  一种丙烯腈化合物的几何异构体，其化学式为(I)，或其盐，或二者的混合物：[其中T为苯基或吡啶基，其被R2取代，Q为苯基、噻吩基、吡啶基或苄基，可被R3取代，R1为—C(═O)R4或—C(═S)R4，R4为烷基、烯基、炔基、烷氧基、烯氧基、炔氧基、烷硫基、烯硫基、炔硫基、环烷基、环烷氧基、环烷硫基、—N(R5)R6、苯基、苯氧基、苯硫基、苄基、苄氧基、苄硫基、—J、—O—J或—S—J]，其中通过反相液相色谱分析时，具有更长保留时间的几何异构体，其固定相为具有化学键合的二氧化硅，其上选择性地连接了三甲基、辛基和十八烷基之一的烷基，流动相为选择性地从水、甲醇和乙腈中选择的极性溶剂，且几何异构体混合物中含有这种几何异构体的比例较大。