3-oxo-2-(2,4,6-trifluorophenyl)-butanoic acid methyl ester | 805228-08-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-oxo-2-(2,4,6-trifluorophenyl)-butanoic acid methyl ester
• 英文别名: methyl α-acetyl-2,4,6-trifluorobenzeneacetate；Methyl alpha-acetyl-2,4,6-trifluorobenzeneacetate；methyl 3-oxo-2-(2,4,6-trifluorophenyl)butanoate
• CAS: 805228-08-4
• 化学式: C₁₁H₉F₃O₃
• 分子量: 246.186
• InChiKey: NJTBUDSSZFYJAO-UHFFFAOYSA-N

物化性质

• 沸点：
  243.8±35.0 °C(Predicted)
• 密度：
  1.325±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-oxo-2-(2,4,6-trifluorophenyl)-butanoic acid methyl ester 在 三正丁胺 、 三氯氧磷 作用下， 反应 10.0h， 生成 7-chloro-5-methyl-6-(2,4,6-trifluorophenyl)-pyrazolo[1,5-a]pyrimidine
  参考文献：
  名称：

  [DE] SUBSTITUIERTE PYRAZOLOPYRIMIDINE, VERFAHREN ZU IHRER HERSTELLUNG UND IHRE VERWENDUNG ZUR BEKÄMPFUNG VON SCHADPILZEN SOWIE SIE ENTHALTENDE MITTEL
  [EN] SUBSTITUTED PYRAZOLOPYRIMIDINES, METHODS FOR THE PRODUCTION THEREOF, USE OF THE SAME FOR CONTROLLING PATHOGENIC FUNGI, AND AGENTS CONTAINING SAID COMPOUNDS
  [FR] PYRAZOLOPYRIMIDINES SUBSTITUEES, PROCEDES POUR LEUR PRODUCTION, LEUR UTILISATION POUR LUTTER CONTRE DES CHAMPIGNONS NUISIBLES, ET AGENTS CONTENANT LESDITES PYRAZOLOPYRIMIDINES

  摘要：

  化合物的化学式为（I），其中取代基具有以下含义：L卤素，烷基，卤代烷基，烯基，烷氧基，氨基，NHR，NR2，氰基，S（=O）nA1或C（=O）A2，R烷基或烷基羰基；A1氢，羟基，烷基氨基或二烷基氨基；n为0、1或2；A2烯基，烷氧基，卤代烷氧基或A1中所述的任一基团之一；m为0或1至5；R1烷基，卤代烷基，环烷基，卤代环烷基，烯基，烯二烯基，卤代烯基，环烯基，炔基，卤代炔基或环炔基，苯基，萘基或含有1至4个O、N或S中的一个异原子的五至十元环的饱和、部分不饱和或芳香族异杂环，其中R2为氢或R1中所述的任一基团；R1和R2还可以与它们连接的氮原子一起形成一个由O、N和S中的一个原子中断的五元或六元环，其中R1和/或R2可以根据说明被取代；X为卤素、氰基、羟基、烷基、烷氧基或卤代烷氧基；Y为根据说明的五至十元饱和、部分不饱和或芳香族异杂环，或根据说明的X基团或其他基团；p为1或2，当p=2时，基团Y可以不同，当X根据说明时，p为0；制备这些化合物的方法和中间体，含有这些化合物的制剂以及它们用于对抗植物病原真菌的用途。

  公开号：

  WO2004106341A1
• 作为产物：
  描述：

  2,4,6-三氟苯乙酸 在 氯化亚砜 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 生成 3-oxo-2-(2,4,6-trifluorophenyl)-butanoic acid methyl ester
  参考文献：
  名称：

  [EN] FUNGICIDAL PYRAZOLES AND THEIR MIXTURES
  [FR] PYRAZOLES FONGICIDES ET MÉLANGES ASSOCIÉS

  摘要：

  公开号：

  WO2012031061A3

文献信息

• [EN] FUNGICIDAL PYRAZOLES<br/>[FR] PYRAZOLES FONGICIDES
  申请人：DU PONT

  公开号：WO2010101973A1

  公开（公告）日：2010-09-10

  Disclosed are compounds of Formula (1), including all geometric and stereoisomers, JV-oxides, and salts thereof, wherein Q1 is a phenyl ring, naphthalenyl ring system, a 5- to 6-membered fully unsaturated heterocyclic ring or an 8- to 10-membered heteroaromatic bicyclic ring system, each as described with optional substituents as defined in the disclosure; Q2 is a phenyl ring, a naphthalenyl ring system, a 5- to 6-membered saturated, partially unsaturated or fully unsaturated heterocyclic ring, or an 8- to 10-membered heteroaromatic bicyclic ring system, each as described with optional substituents as defined in the disclosure; X is O, S(O)m, NR4, CR15R16, C(O) or C(=S); and R1, R1a, R2, R4, R15, R16 and m are as defined in the disclosure. Also disclosed are compositions containing the compounds of Formula (1) and methods for controlling plant disease caused by a fungal pathogen comprising applying an effective amount of a compound or a composition of the invention. Also disclosed are compounds of Formula (2), including all geometric and stereoisomers, and salts thereof, wherein X is NH; and Q1, Q2 and R2 are as defined for Formula (1); which are useful as intermediates for preparing compounds of Formula (1).

  公开的是Formula (1)的化合物，包括所有的几何和立体异构体，JV-氧化物及其盐，其中Q1是苯环，萘环系统，5-至6-成员完全不饱和的杂环环或8-至10-成员的杂芳双环系统，每个如披露中定义的可选取代基；Q2是苯环，萘环系统，5-至6-成员饱和的、部分不饱和的或完全不饱和的杂环环，或8-至10-成员的杂芳双环系统，每个如披露中定义的可选取代基；X是O，S(O)m，NR4，CR15R16，C(O)或C(=S)；而R1、R1a、R2、R4、R15、R16和m如披露中定义。还公开了含有Formula (1)的化合物的组合物以及用于控制由真菌病原体引起的植物疾病的方法，包括施用本发明的化合物或组合物的有效量。还公开了Formula (2)的化合物，包括所有的几何和立体异构体，及其盐，其中X是NH；Q1、Q2和R2如Formula (1)中定义；它们可作为制备Formula (1)的化合物的中间体。
• Substituted pyrazolopyrimidines, methods for the production thereof, use of the same for controlling pathogenic fungi, and agents containing said compounds
  申请人：Wagner Olivier

  公开号：US20060258685A1

  公开（公告）日：2006-11-16

  The invention relates to substituted pyrazolopyrimidines of formula (I) wherein the substituents have the following designations: L represents halogen, alkyl, halogenalkyl, alkenyl, alkoxy, amino, NHR, NR 2 , cyano, S(═O) n A 1 or C(═O)A 2 , R representing alkyl or alkylcarbonyl, A 1 representing hydrogen, hydroxy, alkyl, alkylamino or dialkylamino, n representing 0, 1 or 2, and A 2 representing alkenyl, alkoxy, halogenalkoxy or one of the groups cited for A 1 ; m represents 0 or 1 to 5; R 1 represents alkyl, halogenalkyl, cycloalkyl, halogencycloalkyl, alkenyl, alkadienyl, halogenalkenyl, cycloalkenyl, alkinyl, halogenalkinyl or cycloalkinyl, phenyl, naphthyl, or a five-membered to ten-membered saturated, partially unsaturated or aromatic heterocycle containing between one and four heteroatoms from the group O, N or S; and R 2 represents hydrogen or one of the groups cited for R 1 . Together with the nitrogen atom to which they are bonded, R 1 and R 2 can form a five-membered to six-membered ring that can be interrupted by an atom from the groups O, N and S, and R 1 and/or R 2 can also be substituted according to the description. Furthermore, in formula (I): X represents halogen, cyano, OH, alkyl, alkoxy or halogenalkoxy; Y represents a five-membered to ten-membered saturated, partially unsaturated or aromatic heterocycle according to the description, or a group X or another group according to the description; p represents 1 or 2, the groups Y being potentially different when p=2; and p represents 0, when X is according to the description. The invention also relates to methods and intermediate products for producing said compounds, agents containing the same, and the use thereof for controlling phytopathogenic fungi.

  本发明涉及式(I)的取代吡唑嘧啶，其中取代基具有以下表示：L代表卤素，烷基，卤代烷基，烯基，烷氧基，氨基，NHR，NR2，氰基，S（═O）nA1或C（═O）A2，R代表烷基或烷基羰基，A1代表氢，羟基，烷基，烷基氨基或二烷基氨基，n代表0、1或2，A2代表烯基，烷氧基，卤代烷氧基或A1所述的一组基；m代表0或1至5；R1代表烷基，卤代烷基，环烷基，卤代环烷基，烯基，烯二烯基，卤代烯基，环烯基，炔基，卤代炔基或环炔基，苯基，萘基或含有O、N或S组中一至四个杂原子的五元至十元饱和、部分不饱和或芳香杂环；R2代表氢或R1所述基之一。R1和R2与它们键合的氮原子一起可以形成一个被O、N和S组中的原子中断的五元至六元环，并且根据描述，R1和/或R2也可以被取代。此外，在式(I)中：X代表卤素，氰基，OH，烷基，烷氧基或卤代烷氧基；Y代表根据描述的五元至十元饱和、部分不饱和或芳香杂环，或者是X或根据描述的另一个基团；p代表1或2，当p=2时，基团Y可能不同；当X根据描述时，p代表0。本发明还涉及制备所述化合物的方法和中间产品、含有其的药剂以及用于控制植物病原真菌的用途。
• FUNGICIDAL PYRAZOLES
  申请人：Long Jeffrey Keith

  公开号：US20110319430A1

  公开（公告）日：2011-12-29

  Disclosed are compounds of Formula 1, including all geometric and stereoisomers, N-oxides, and salts thereof, wherein Q 1 is a phenyl ring, naphthalenyl ring system, a 5- to 6-membered fully unsaturated heterocyclic ring or an 8- to 10-membered heteroaromatic bicyclic ring system, each as described with optional substituents as defined in the disclosure; Q 2 is a phenyl ring, a naphthalenyl ring system, a 5- to 6-membered saturated, partially unsaturated or fully unsaturated heterocyclic ring, or an 8- to 10-membered heteroaromatic bicyclic ring system, each as described with optional substituents as defined in the disclosure; X is O, S(O) m , NR 4 , CR 15 R 16 , C(═O) or C(═S); and R 1 , R 1a , R 2 , R 4 , R 15 , R 16 and m are as defined in the disclosure. Also disclosed are compositions containing the compounds of Formula 1 and methods for controlling plant disease caused by a fungal pathogen comprising applying an effective amount of a compound or a composition of the invention. Also disclosed are compounds of Formula 2, including all geometric and stereoisomers, and salts thereof, wherein X is NH; and Q 1 , Q 2 and R 2 are as defined for Formula 1; which are useful as intermediates for preparing compounds of Formula 1.

  本发明涉及一种化合物，其化学式为1，包括所有几何和立体异构体，N-氧化物和其盐，其中Q1是苯环，萘环系统，5-至6-成员完全不饱和的杂环环或8-至10-成员的杂芳香双环系统，每个如所述，其可选取代基如定义在本说明书中；Q2是苯环，萘环系统，5-至6-成员饱和，部分不饱和或完全不饱和的杂环环或8-至10-成员的杂芳香双环系统，每个如所述，其可选取代基如定义在本说明书中；X是O，S（O）m，NR4，CR15R16，C（═O）或C（═S）；以及R1、R1a、R2、R4、R15、R16和m如本说明书所定义。本发明还涉及包含化合物1的组合物以及用于控制由真菌病原体引起的植物病害的方法，包括施用本发明的化合物或组合物的有效量。本发明还涉及化合物2，其化学式为2，包括所有几何和立体异构体以及其盐，其中X为NH；Q1、Q2和R2如化合物1所定义；其作为制备化合物1的中间体有用。
• Fungicidal pyrazoles
  申请人：Long Jeffrey Keith

  公开号：US09062005B2

  公开（公告）日：2015-06-23

  Disclosed are compounds of Formula 1, including all geometric and stereoisomers, N-oxides, and salts thereof, wherein Q1 is a phenyl ring, naphthalenyl ring system, a 5- to 6-membered fully unsaturated heterocyclic ring or an 8- to 10-membered heteroaromatic bicyclic ring system, each as described with optional substituents as defined in the disclosure; Q2 is a phenyl ring, a naphthalenyl ring system, a 5- to 6-membered saturated, partially unsaturated or fully unsaturated heterocyclic ring, or an 8- to 10-membered heteroaromatic bicyclic ring system, each as described with optional substituents as defined in the disclosure; X is O, S(O)m, NR4, CR15R16, C(═O) or C(═S); and R1, R1a, R2, R4, R15, R16 and m are as defined in the disclosure. Also disclosed are compositions containing the compounds of Formula 1 and methods for controlling plant disease caused by a fungal pathogen comprising applying an effective amount of a compound or a composition of the invention. Also disclosed are compounds of Formula 2, including all geometric and stereoisomers, and salts thereof, wherein X is NH; and Q1, Q2 and R2 are as defined for Formula 1; which are useful as intermediates for preparing compounds of Formula 1.

  本发明涉及公式1的化合物，包括所有的几何异构体，立体异构体，N-氧化物和其盐。其中，Q1是苯环，萘环系统，一个5至6成员的全不饱和杂环环或一个8至10成员的杂芳香双环系统，每个描述都有可选的取代基，如披露所定义的；Q2是苯环，萘环系统，一个5至6成员的饱和，部分不饱和或全不饱和的杂环环，或一个8至10成员的杂芳香双环系统，每个描述都有可选的取代基，如披露所定义的；X是O，S（O）m，NR4，CR15R16，C（═O）或C（═S）；R1，R1a，R2，R4，R15，R16和m如披露所定义的。本发明还涉及含有公式1化合物的组合物，以及应用本发明的化合物或组合物的有效量来控制由真菌病原体引起的植物病害的方法。本发明还涉及公式2的化合物，包括所有的几何异构体，立体异构体和其盐。其中，X是NH；Q1，Q2和R2如公式1所定义的；它们用作制备公式1化合物的中间体。
• FUNGICIDAL PYRAZOLES AND THEIR MIXTURES
  申请人：Long Jeffrey Keith

  公开号：US20130129839A1

  公开（公告）日：2013-05-23

  Disclosed is a fungicidal composition comprising (a) at least one compound selected from the compounds of Formula 1, N-oxides, and salts thereof, wherein R 1 , R 2 , R 3 , R 4 , R 5 and R 6 are as defined in the disclosure; and (b) at least one additional fungicidal compound. Also disclosed is a method for controlling plant diseases caused by fungal plant pathogens comprising applying to the plant or portion thereof, or to the plant seed, a fungicidally effective amount of a compound of Formula 1, an N-oxide, or salt thereof (e.g., as a component in the aforesaid composition). Also disclosed is a composition comprising: (a) at least one compound selected from the compounds of Formula 1 described above, N-oxides, and salts thereof; and at least one invertebrate pest control compound or agent.

  本发明公开了一种杀真菌组合物，包括（a）至少一种选择自式1化合物、N-氧化物和其盐的化合物，其中R1、R2、R3、R4、R5和R6如本公开所定义；（b）至少一种额外的杀真菌化合物。本发明还公开了一种控制由真菌植物病原体引起的植物病害的方法，包括向植物或其部分，或植物种子施加式1化合物、N-氧化物或其盐的杀真菌有效量（例如，作为上述组合物的组分）。本发明还公开了一种组合物，包括：（a）至少一种选择自上述式1化合物、N-氧化物和其盐的化合物；和至少一种无脊椎动物害虫控制化合物或剂。