4-iodobenzoate | 5377-71-9

• 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-iodobenzoate
• 英文别名: p-iodobenzoate(1-)；4-iodo-benzoic acid; deprotonated form
• CAS: 5377-71-9
• 化学式: C₇H₄IO₂
• 分子量: 247.012
• InChiKey: GHICCUXQJBDNRN-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  40.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-iodobenzoate 以 甲醇 为溶剂， 生成 4-碘苯甲酸
  参考文献：
  名称：

  Ka Values of Weak Organic Acids in Protic Solvents Obtained from Their First Hyperpolarizabilities in Solution

  摘要：

  The first hyperpolarizabilities (beta) of some weak aromatic organic acids have been measured in protic solvents by the hyper-Rayleigh scattering (HRS) technique at low concentrations. The measured hyperpolarizability (beta(m)) varies between the two extreme limits: the hyperpolarizability of the acid form (beta(HA)) at the lower side and that of the basic form (beta(A-)) at the higher side. The degree of dissociation (alpha) of the acid in a solvent is related to the measured hyperpolarizability, beta(m), by the following relationship: beta(m)(2)=(1-alpha)beta(HA)(2)+alpha beta(A-)(2). The calculated beta's including solvent effects in terms of an Onsager field do not reproduce the experimentally measured hyperpolarizabilities. Other solvent-induced effects like hydrogen bonding and van der Waals interactions seem to influence the first hyperpolarizability and, thus, indirectly the extent of dissociation of these weak acids in these protic solvents.

  DOI：

  10.1021/j100051a014
• 作为产物：
  描述：

  4-碘苯甲酸 以 甲醇 为溶剂， 生成 4-iodobenzoate
  参考文献：
  名称：

  Ka Values of Weak Organic Acids in Protic Solvents Obtained from Their First Hyperpolarizabilities in Solution

  摘要：

  The first hyperpolarizabilities (beta) of some weak aromatic organic acids have been measured in protic solvents by the hyper-Rayleigh scattering (HRS) technique at low concentrations. The measured hyperpolarizability (beta(m)) varies between the two extreme limits: the hyperpolarizability of the acid form (beta(HA)) at the lower side and that of the basic form (beta(A-)) at the higher side. The degree of dissociation (alpha) of the acid in a solvent is related to the measured hyperpolarizability, beta(m), by the following relationship: beta(m)(2)=(1-alpha)beta(HA)(2)+alpha beta(A-)(2). The calculated beta's including solvent effects in terms of an Onsager field do not reproduce the experimentally measured hyperpolarizabilities. Other solvent-induced effects like hydrogen bonding and van der Waals interactions seem to influence the first hyperpolarizability and, thus, indirectly the extent of dissociation of these weak acids in these protic solvents.

  DOI：

  10.1021/j100051a014

文献信息

• The crystal design of polar one-dimensional hydrogen-bonded copper coordination complexes
  作者：Kiyonori Takahashi、Norihisa Hoshino、Takashi Takeda、Koichiro Satomi、Yasutaka Suzuki、Shin-ichiro Noro、Takayoshi Nakamura、Jun Kawamata、Tomoyuki Akutagawa

  DOI：10.1039/c5dt04865f

  日期：——

  interactions of mononuclear Cu(II) complexes in which one H2O, two pyridines (py), and two p-substituted benzoate (p-RBA) ligands (R = F, Cl, Br, I, CH3, and OCH3) were coordinated to a Cu(II) ion, forming a penta-coordinated asymmetric [Cu(II)(p-RBA)2(py)2(H2O)] mononuclear structure with a permanent dipole moment along the direction of the Cu–OH2 coordination axis. Each asymmetric [Cu(II)(p-RBA)2(py)2(H2O)]

  通过调节单核Cu（II）配合物的分子间相互作用来设计具有二次谐波生成（SHG）的极性晶体，其中一个H 2 O，两个吡啶（py）和两个对位取代的苯甲酸酯（p -RBA）配体（R = F，Cl，Br，I，CH 3和OCH 3）与Cu（II）离子配位，形成五配位不对称[Cu（II）（p -RBA）2（py）2（ H 2 O）]沿Cu–OH 2配位轴方向具有永久偶极矩的单核结构。每个不对称[Cu（II）（p -RBA）2（py）2（H 2 O）]络合物形成极性一维氢键链，[Cu（II）（p -RBA）2（py）2（H 2 O）p -RBA配体的非配位羧酸氧原子与H 2 O分子的氢原子之间存在] ∞。极性晶体的形成取决于极性氢键链的排列。每个极性链的平行排列产生极性晶体。p中R基团的化学设计-RBA配体能够调节链间相互作用的大小和晶体极性；使用具有R = Cl，Br，I和OCH 3的p -RBA配体
• Pesticidal compounds
  申请人：The Regents of the University of California

  公开号：US04942173A1

  公开（公告）日：1990-07-17

  The present invention relates to a compound of the formula (I): ##STR1## wherein R is C.sub.2-10 alkyl, alkenyl or alkynyl, each optionally substituted by or methyl substituted by cyano, C.sub.3-4 cycloalkyl, halo, C.sub.1-4 alkoxy or a group S(O)m R.sup.4 where R.sup.4 is C.sub.1-4 alkyl and m is 0, 1 or 2, or Ris C.sub.3-10 cycloalkyl, C.sub.4-10 cycloalkenyl or phenyl, each optionally substituted by C.sub.1-4 alkoxy, C.sub.1-3 alkyl, C.sub.2-4 alkynyl, halo, cyano or a group S(O)m R.sup.4 as defined hereinbefore; R.sup.1 is halo, C.sub.1-3 alkyl, C.sub.2-3 alkenyl or alkynyl each optionally substituted by halo, cyano, C.sub.1-4 alkoxy, alkyl carbalkoxy containing up to 6 carbon atoms, a group S(O)m R.sup.4 as defined hereinbefore or alkynyl substituted by tri-C.sub.1-4 alkylsilyl, or R.sup.1 is cyano, spiro-cyclopropyl, gem dimethyl, gem dicyano, gem diethynyl, oxo or methylene optionally substituted by cyano of C.sub.1-3 alkyl optionally substituted by fluorine, or R.sup.1 and R and the carbon atoms to which they are attached form a C.sub.5-7 carbocyclic ring optionally substituted by halo, C.sub.1-3 alkyl or alkoxy or C.sub.2-3 alkenyl, R.sup.2 is phenyl substituted by an C.sub.2-3 alkynyl group or by a tri-C.sub.1-4 alkylsilylalkynyl group and R.sup.3 is hydrogen, C.sub.1-3 alkyl, C.sub.2-3 alkenyl or alkynyl each optionally substituted by cyano, C.sub.1-4 alkylthio, C.sub.1-4 alkoxy or halo, or R.sup.3 is cyano or halo, its use in medicine, pharmaceutical compositions containing it and its preparation.

  本发明涉及一种式(I)的化合物：##STR1## 其中R是C.sub.2-10烷基，烯基或炔基，每个可选择地由氰基取代或由C.sub.3-4环烷基，卤素，C.sub.1-4烷氧基或S(O)mR.sup.4基团取代，其中R.sup.4是C.sub.1-4烷基，m为0、1或2，或者R为C.sub.3-10环烷基，C.sub.4-10环烯基或苯基，每个可选择地由C.sub.1-4烷氧基，C.sub.1-3烷基，C.sub.2-4炔基，卤素，氰基或如上所定义的S(O)mR.sup.4基团取代；R.sup.1是卤素，C.sub.1-3烷基，C.sub.2-3烯基或炔基，每个可选择地由卤素，氰基，C.sub.1-4烷氧基，含有最多6个碳原子的烷基羰基甲基，如上所定义的S(O)mR.sup.4基团或炔基取代的三C.sub.1-4烷基硅基，或者R.sup.1是氰基，螺环丙基，双甲基，双氰基，双乙炔基，氧代或由C.sub.1-3烷基选择性取代的亚甲基，该C.sub.1-3烷基可选择性地由氟取代，或者R.sup.1和R以及它们所连接的碳原子形成C.sub.5-7环烷基，每个可选择地由卤素，C.sub.1-3烷基或烷氧基或C.sub.2-3烯基取代，R.sup.2是由C.sub.2-3炔基或三C.sub.1-4烷基硅基炔基取代的苯基，R.sup.3是氢，C.sub.1-3烷基，C.sub.2-3烯基或炔基，每个可选择地由氰基，C.sub.1-4烷硫基，C.sub.1-4烷氧基或卤素取代，或者R.sup.3是氰基或卤素，其在医药中的应用，含有它的制药组合物及其制备。
• Organic Semiconductor Material and Light-Emitting Element, Light-Emitting Device, Lighting System, and Electronic Device Using the Same
  申请人：Seo Satoshi

  公开号：US20100060155A1

  公开（公告）日：2010-03-11

  Disclosed is a novel organic semiconductor material which has a twisted quaterphenylene skeleton as a central unit and simultaneously possesses a skeleton having an electron-transporting property and a skeleton having a hole-transporting property at the terminals of the quaterphenylene skeleton. Specifically, the organic semiconductor material has a [1,1′:2′,1″:2″,1′″]quaterphenyl-4-4′″-diyl group, and one of the terminals of the [1,1′:2′,1″:2″,1′″]quaterphenyl-4-4′″-diyl group is bonded to a skeleton having an electron-transporting property such as a benzoxazole group or an oxadiazole group. A skeleton having a hole-transporting property such as diarylamino group is introduced at the other terminal. This structure allows the formation of a compound having a bipolar property, a high molecular weight, an excellent thermal stability, a large band gap, and high triplet excitation energy.

  本发明涉及一种新型有机半导体材料，其具有扭曲的四苯乙烯骨架作为中心单元，并同时具有具有电子输运性质的骨架和在四苯乙烯骨架的末端具有孔传输性质的骨架。具体而言，该有机半导体材料具有[1,1'-: 2'，1"-：2"，1"'-]四苯基-4-4' "-二基基团，其中[1,1'-: 2'，1"-：2"，1"'-]四苯基-4-4' "-二基基团的一个端部与具有电子输运性质的骨架（例如苯并咪唑基团或噁二唑基团）结合，而在另一个末端引入具有孔传输性质的骨架，例如二芳基胺基团。该结构允许形成具有双极性、高分子量、优异的热稳定性、大带隙和高三重激发能的化合物。
• Sonogashira cross-couplings using biocompatible conditions in water
  作者：Harald Dibowski、Franz P. Schmidtchen

  DOI：10.1016/s0040-4039(97)10674-8

  日期：1998.2

  The Pd-catalysed C-C bond formation between water soluble iodoarenes and terminal alkynes is promoted by cationic guanidinophosphines. New quantitative cross-couplings were obtained in aqueous solution at 35 degrees C within minutes even in the presence of a protein. (C) 1998 Elsevier Science Ltd. All rights reserved.