4-cyano-4-phenyl-3-p-tolyl-butyric acid | 861799-23-7

• 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: 4-cyano-4-phenyl-3-p-tolyl-butyric acid
• 英文别名: γ-Phenyl-β-p-tolyl-γ-cyan-buttersaeure；4-Cyan-4-phenyl-3-p-tolyl-buttersaeure；erythro-threo-4-Cyano-4-phenyl-3-p-tolylbutyric acid；4-Cyano-3-(4-methylphenyl)-4-phenylbutanoic acid
• CAS: 861799-23-7
• 化学式: C₁₈H₁₇NO₂
• 分子量: 279.338
• InChiKey: PACOLYVXHGMVQX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  61.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  乙基-p-甲基肉桂酸 、 苯乙腈 在 sodium methylate 作用下， 生成 4-cyano-4-phenyl-3-p-tolyl-butyric acid
  参考文献：
  名称：

  Daughters, Journal of the American Chemical Society, 1917, vol. 39, p. 1928

  摘要：

  DOI：

文献信息

• Polysubstituted butanoic acids, esters and derivatives thereof useful as herbicides, Compositions containing them and their use
  申请人：AMERICAN CYANAMID COMPANY

  公开号：EP0005341A2

  公开（公告）日：1979-11-14

  The invention relates to polysubstituted butanoic acids, esters and derivatives thereof which have been found to be useful as herbicides in the control of undesirable mono- and di-cotyledonous plants. The active compounds have the formula: wherein R, is OH, OR4, NR5R6 or OM; R2 and R3 each represent a member selected from the group consisting pyridyl and thienyl; R4 is alkyl C1-C8, monohaloalkyl C1-C4, monohaloalkynyl C3-C4, monohaloalkenyl C3-C4, alkoxy C1-C4 alkyl C1-C4 or hydroxyalkynyl C2-C4; R5 and R6 each independently represent members selected from the group consisting of H and alkyl C1-C2; M is an alkali metal, ammonium, C1-C8 mono or di-alkylammonium or hydroxyethylammonium; and X and Y each independently represent members selected from the group consisting of hydrogen, halogen, alkyl C1-C4; alkoxy C1-C4, OCF3, OCHF2, CF3, CN, COOH, NO2, OH, SCH3, NR7R8, CH3SO2, and when X and Y are taken together they may represent -OCH2O- jointed to adjacent positions of the benzene ring and R7 and R8 are each hydrogen or alkyl (C1-C2). Compounds of formula (I) exist in threo and erythro stereoisomeric forms, and in general the threo isomers (many of which are novel compounds) are the more active herbicidal agents. Accordingly it is generally preferred to employ the threo stereoisomers and threo-erythro mixtures.

  本发明涉及多取代丁酸、其酯类和衍生物，发现它们可用作除草剂来控制不良的单子叶和双子叶植物。这些活性化合物的化学式如下 其中 R 是 OH、OR4、NR5R6 或 OM；R2 和 R3 分别代表选自以下组别的成员 R4是 C1-C8 烷基、C1-C4 单卤烷基、C3-C4 单卤炔基、C3-C4 单卤烯基、C1-C4 烷氧基 C1-C4 烷基或 C2-C4 羟基炔基；R5 和 R6 各自独立地代表选自 H 和 C1-C2 烷基组成的组的成员；M 是碱金属、铵、C1-C8 单或二烷基铵或羟乙基铵；X和Y各自独立地代表选自由氢、卤素、C1-C4烷基、C1-C4烷氧基、O 、OCHF2、CF3、CN、COOH、NO2、OH、SCH3、NR7R8、CH3SO2组成的组，当X和Y合在一起时，它们可代表连接到苯环相邻位置的-OCH2O-，R7和R8各自为氢或烷基（C1-C2）。式（Ⅰ）化合物有苏木素立体异构体和赤藓酮立体异构体两种形式，一般来说，苏木素异构体（其中许多是新型化合物）是活性更强的除草剂。因此，一般倾向于使用苏铁立体异构体和苏铁-赤式混合物。
• US4224052A
  申请人：——

  公开号：US4224052A

  公开（公告）日：1980-09-23
• US4313754A
  申请人：——

  公开号：US4313754A

  公开（公告）日：1982-02-02
• US4383848A
  申请人：——

  公开号：US4383848A

  公开（公告）日：1983-05-17