4-carboxy-2-(methylthio)benzonitrile | 854696-88-1

• 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: 4-carboxy-2-(methylthio)benzonitrile
• 英文别名: 4-Cyano-3-(methylthio)benzoic acid；4-cyano-3-methylsulfanylbenzoic acid
• CAS: 854696-88-1
• 化学式: C₉H₇NO₂S
• 分子量: 193.226
• InChiKey: JYWUEFVZWVXAOD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  86.4
• 氢给体数：
  1
• 氢受体数：
  4

文献信息

• 1,2-BENZISOTHIAZOL-3-ONE COMPOUND PRODUCTION METHOD
  申请人：Hiyama Takehiro

  公开号：US20130345433A1

  公开（公告）日：2013-12-26

  The present invention provides a method for producing 1,2-benzisothiazol-3-one compounds by reacting a 2-(alkylthio)benzonitrile compound with a halogenating agent in the presence of water, the method being characterized in that the reaction proceeds while the halogenating agent and water are gradually and simultaneously added to a reaction system containing the 2-(alkylthio)benzonitrile compound. The invention allows the simple and economical production of highly pure 1,2-benzisothiazol-3-one compounds, which are useful as antimicrobial agents, antifungal agents, etc.

  本发明提供了一种生产1,2-苯并异噻唑-3-酮化合物的方法，该方法通过在水存在下，将2-（烷基硫代）苯甲腈化合物与卤化剂反应，其特点在于在含有2-（烷基硫代）苯甲腈化合物的反应体系中逐渐同时加入卤化剂和水进行反应。该发明允许简单经济地生产高纯度的1,2-苯并异噻唑-3-酮化合物，这些化合物可用作抗微生物剂、抗真菌剂等。
• Method for producing 1,2-benzisothiazol-3-ones
  申请人：SUMITOMO SEIKA CHEMICALS CO., LTD.

  公开号：EP0702008A2

  公开（公告）日：1996-03-20

  A method for producing a 1,2-benzisothiazol-3-one, having the steps of carrying out a reaction of a 2-(alkylthio)benzaldehyde with a hydroxylamine to give a 2-(alkylthio)benzaldehyde oxime and carrying out a reaction of the 2-(alkylthio)benzaldehyde oxime with a halogenating agent; and a method for producing a 1,2-benzisothiazol-3-one, having the steps of carrying out a reaction of a 2-halobenzonitrile with an alkanethiol in a heterogeneous solvent system in the presence of a base to give a 2-(alkylthio)benzonitrile and carrying out a reaction of the 2-(alkylthio)benzonitrile with an halogenating agent in the presence of water.

  一种生产 1,2-苯并异噻唑-3-酮的方法，包括以下步骤：将 2-(烷硫基)苯甲醛与羟胺反应生成 2-(烷硫基)苯甲醛肟，并将 2-(烷硫基)苯甲醛肟与卤化剂反应；以及一种生产 1,2-苯并异噻唑-3-酮的方法，其步骤包括：在异相溶剂体系中，在碱存在下，使 2-卤代苯腈与烷硫醇反应，得到 2-(烷基硫基)苯腈；在水存在下，使 2-(烷基硫基)苯腈与卤化剂反应。
• METHOD FOR PRODUCING 1,2-BENZISOTHIAZOL-3-ONE COMPOUND
  申请人：Sumitomo Seika Chemicals Co., Ltd.

  公开号：EP2687520A1

  公开（公告）日：2014-01-22

  The present invention provides a method for producing a 1,2-benzisothiazol-3-one compound by reacting a 2-(alkylthio)benzonitrile compound with a halogenating agent in the presence of water, wherein an alkyl halide that is generated as by-product is reacted with a sulfide to form an alkylthiol, which is converted into an alkali metal salt, and then the resulting alkali metal salt is reacted with a 2-halobenzonitrile compound to be converted into a 2-(alkylthio)benzonitrile compound and reused as a starting material for the production of a 1,2-benzisothiazol-3-one compound. By means of the present invention, it is possible to efficiently use the by-product that is generated during the production of a 1,2-benzisothiazol-3-one compound and economically produce a 1,2-benzisothiazol-3-one compound without placing a burden on the environment.

  本发明提供了一种生产 1,2-苯并异噻唑-3-酮化合物的方法，该方法是将 2-(烷硫基)苯腈化合物与卤化剂在有水存在的情况下反应，其中作为副产品生成的烷基卤化物与硫化物反应生成烷基硫醇，烷基硫醇转化为碱金属盐，然后生成的碱金属盐与 2-卤代苯腈化合物反应转化为 2-(烷硫基)苯腈化合物、然后将生成的碱金属盐与 2-卤代苯腈化合物反应，转化为 2-(烷硫基)苯腈化合物，并作为生产 1,2-苯并异噻唑-3-酮化合物的起始原料再次使用。通过本发明，可以有效利用在生产 1,2-苯并异噻唑-3-酮化合物过程中产生的副产品，经济地生产 1,2-苯并异噻唑-3-酮化合物，而不会对环境造成负担。
• US5633384A
  申请人：——

  公开号：US5633384A

  公开（公告）日：1997-05-27
• US5773626A
  申请人：——

  公开号：US5773626A

  公开（公告）日：1998-06-30