(三氟甲基)苯基ü硫代乙酸 | 349-83-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (三氟甲基)苯基ü硫代乙酸
• 中文别名: 3-(三氟甲基)苯基硫代乙酸；2-(4-(三氟甲基)苯基硫代)乙酸；2-{[3-(三氟甲基)苯基]硫代}乙酸
• 英文名称: (3-trifluoromethyl-phenylsulfanyl)-acetic acid
• 英文别名: (3-Trifluormethyl-phenylmercapto)-essigsaeure；(3-trifluoromethylphenylthio)acetic acid；2-((3-(Trifluoromethyl)phenyl)thio)acetic acid；2-[3-(trifluoromethyl)phenyl]sulfanylacetic acid
• CAS: 349-83-7
• 化学式: C₉H₇F₃O₂S
• mdl: MFCD00052114
• 分子量: 236.215
• InChiKey: YBUZSRSMQIEFBR-UHFFFAOYSA-N

物化性质

• 熔点：
  105-107°C
• 沸点：
  105-107°C
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  (三氟甲基)苯基ü硫代乙酸 在 硫酸 作用下， 生成 (3-trifluoromethyl-phenylsulfanyl)-acetic acid-(2-hydroxy-ethylamide)
  参考文献：
  名称：

  青霉素的生物合成；氧乙酸和巯基乙酸。

  摘要：

  DOI：

  10.1021/ja01189a003
• 作为产物：
  描述：

  间氨基三氟甲苯 在 盐酸 作用下， 生成 (三氟甲基)苯基ü硫代乙酸
  参考文献：
  名称：

  Fluorine containing vat dyes

  摘要：

  公开号：

  US02061186A1

文献信息

• The acid dissociation constants of substituted (phenylthio)acetic and (phenylseleno)acetic acids
  作者：L. D. Pettit、A. Royston、C. Sherrington、R. J. Whewell

  DOI：10.1039/j29680000588

  日期：——

  (phenylthio)acetic and (phenylseleno)acetic acids and their acid dissociation constants, measured at 20·0° and µ= 0·10M(KNO3), are reported. The constants are compared with those of the corresponding phenoxyacetic, β-phenylpropionic, and benzoic acids to give an indication of the abilities of Group VIB elements to transmit electronic effects of substituents in the phenyl rings to the dissociating protons

  据报道，制备了各种取代的（苯硫基）乙酸和（苯硒基）乙酸，其酸解离常数在20·0°和µ = 0·10 M（KNO 3）下测量。将该常数与相应的苯氧乙酸，β-苯基丙酸和苯甲酸的常数进行比较，以表明VI B族元素将苯环中取代基的电子效应传递至离解质子的能力。
• Ligands containing elements of Group VIB. Part I. The silver complexes of substituted phenylthioacetic acids
  作者：L. D. Pettit、A. Royston、R. J. Whewell

  DOI：10.1039/j19680002009

  日期：——

  The stability constants of the silver complexes of 21 substituted phenylthioacetic acids (HL) of general formula R·C6H4·S·CH2·CO2H have been measured, using a silver–silver chloride indicator electrode with a mercurous sulphate reference electrode, at 20·0° in a sodium acetate–acetic acid buffer solution (µ= 0·10M). Stability constants for the complex species AgL, AgHL+(µ= 0·20M), and AgL2– are calculated

  使用带有硫酸亚汞基准的银-氯化银指示电极，测量了通式为R·C 6 H 4 ·S·CH 2 ·CO 2 H的21个通式R·C 6 H 4 ·S·CH 2 ·CO 2 H的银配合物的稳定常数。电极，在乙酸钠-乙酸缓冲溶液（μ = 0·10 M）中，在20·0°时。计算了复合物AgL，AgHL +（µ = 0·20M）和AgL 2 –的稳定性常数，并且这些值通过取代基的Hammettσ值彼此相关。当取代基为o -SCH时，表明发生螯合3，并用p- SCH 3聚合。
• Ligands containing elements of Group VIB. Part IV. Thermodynamics of proton ionization and silver complex formation of substituted phenoxyacetic, (phenylthio)acetic, and (phenylseleno)acetic acids
  作者：D. Barnes、P. G. Laye、L. D. Pettit

  DOI：10.1039/j19690002073

  日期：——

  (phenylseleno)acetic acids have been measured with a differential reaction calorimeter using a quartz thermometer. Changes in acidity have been shown to be dependent on enthalpy changes, entropy changes remaining approximately constant. Thermodynamic constants for the formation of silver complexes of the acids, together with those of a number of substituted (phenylthio) acetic and (phenylseleno) acetic acids, have

  苯氧基乙酸，（苯硫基）乙酸和（苯基硒代）乙酸的质子电离热已使用石英温度计通过差示反应量热计进行了测量。已经证明酸度的变化取决于焓的变化，熵的变化大致保持恒定。通过测量0–40°范围内的形成常数，可以计算出形成酸的银络合物以及许多取代的（苯硫基）乙酸和（苯基硒代）乙酸的银络合物的热力学常数。稳定性顺序Se> S O已被证明是由于更有利的焓变化所致，而熵的变化则与复合物的形成相反。
• CYCLOHEXYLAMINE DERIVATIVE CONTAINING PHENYL GROUP, AND THERAPEUTIC AGENT FOR DISEASES ACCOMPANIED BY CENTRAL NERVOUS SYSTEM DISORDERS
  申请人：Mita Shiro

  公开号：US20110257225A1

  公开（公告）日：2011-10-20

  Disclosed is a novel cyclohexylamine derivative containing a phenyl group, which is useful as a novel sigma receptor ligand. Also disclosed is a therapeutic agent for diseases accompanied by a central nervous system disorder, which comprises the compound as an active ingredient. The therapeutic agent comprises a compound represented by general formula [1] or a pharmacologically acceptable salt thereof as an active ingredient: wherein X and Y independently represent a hydrogen atom, a halogen atom, a trihalomethyl group, a dihalomethyl group, a monohalomethyl group, a methoxy group, a hydroxyl group, or an alkyl group having 1 to 3 carbon atoms; R1, R2, R3 and R4 independently represent a hydrogen atom, a hydroxyl group, an alkoxyl group having 1 to 3 carbon atoms, or an alkyl group having 1 to 3 carbon atoms; R5 represents a hydrogen atom, an alkyl group having 1 to 5 carbon atoms, or an alkylene group which has 2 to 4 carbon atoms and can bind to a carbon atom other than carbon atoms that bind to a nitrogen atom on the cyclohexyl ring to form a ring; n represents an integer of 1 to 5; and Z represents a sulfur atom, a carbon atom, or an oxygen atom.

  本发明公开了一种含有苯基的新型环己胺衍生物，其作为新型σ受体配体具有用途。同时公开了一种治疗中枢神经系统疾病的治疗剂，其包含上述化合物作为活性成分。该治疗剂包含下式[1]所表示的化合物或其药理学上可接受的盐作为活性成分：其中，X和Y独立地表示氢原子、卤素原子、三卤甲基基团、二卤甲基基团、单卤甲基基团、甲氧基、羟基或1至3个碳原子的烷基基团；R1、R2、R3和R4独立地表示氢原子、羟基、1至3个碳原子的烷氧基或1至3个碳原子的烷基基团；R5表示氢原子、1至5个碳原子的烷基基团或具有2至4个碳原子的烷基烯基，可以与环己基环上除了与氮原子结合的碳原子以外的碳原子结合形成环；n表示1至5的整数；Z表示硫原子、碳原子或氧原子。
• Indigoid compounds containing fluorine
  申请人：DU PONT

  公开号：US02061200A1

  公开（公告）日：1936-11-17