3-氯庚烷 | 999-52-0

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氯化物
• 中文名称: 3-氯庚烷
• 英文名称: 3-chloroheptane
• 英文别名: 3-chloro-heptane；3-Chlor-heptan；3-Chlor-heptan;inaktive Form；(+/-)-3-Chlor-heptan；3-Chlor-n-heptan；3-Chlorheptan
• CAS: 999-52-0
• 化学式: C₇H₁₅Cl
• 分子量: 134.649
• InChiKey: DMKNOEJJJSHSML-UHFFFAOYSA-N

物化性质

• 熔点：
  -69.5°C (estimate)
• 沸点：
  152.39°C (estimate)
• 密度：
  0.8690
• 保留指数：
  943;945;960;906;906

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  8
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 海关编码：
  2903199000

反应信息

• 作为反应物：
  描述：

  3-氯庚烷 在 sodium azide 作用下， 生成 3-azido-heptane
  参考文献：
  名称：

  Pritzkow; Mahler, Journal fur praktische Chemie (Leipzig 1954), 1959, vol. <4>8, p. 314,316,321

  摘要：

  DOI：
• 作为产物：
  描述：

  2-乙基-己酸稀土盐 在 lead(IV) acetate 、 ammonium chloride 作用下， 反应 24.0h， 以0.65 mmol的产率得到3-氯庚烷
  参考文献：
  名称：

  使用 Pb(OAc)4-MCl 系统对单羧酸和二羧酸进行固态氯化脱羧

  摘要：

  酸 RCOOH（R ​​= n-C7H15、BuC(Et)H、n-C9H19、PhCH2、PhCH2CH2、H2C=CH(CH2)8 或 MeOOC(CH2)3）与 Pb(OAc)4 结合的固态反应KCl、NaCl、CdCl2 或 NH4Cl 在没有溶剂且没有机械活化的情况下得到氯代烃 RCl。酸 HOOC(CH2)nCOOH (n = 3–6) 的相应反应生成二氯烷烃 Cl(CH2)nCl 和 γ-丁内酯 (n = 3)。

  DOI：

  10.1007/s11172-005-0099-5

文献信息

• [EN] HORMONE RECEPTOR MODULATORS FOR TREATING METABOLIC CONDITIONS AND DISORDERS<br/>[FR] MODULATEURS DU RÉCEPTEUR HORMONAL POUR LE TRAITEMENT D'ÉTATS ET DE TROUBLES MÉTABOLIQUES
  申请人：ARDELYX INC

  公开号：WO2018039386A1

  公开（公告）日：2018-03-01

  The invention relates to activators of FXR useful in the treatment of autoimmune disorders, liver disease, intestinal disease, kidney disease, cancer, and other diseases in which FXR plays a role, having the Formula (I): (I), wherein L1, A, X1, X2, R1, R2, and R3 are described herein.

  这项发明涉及FXR的激活剂，可用于治疗自身免疫性疾病、肝病、肠道疾病、肾脏疾病、癌症以及FXR在其中发挥作用的其他疾病，其化学式为(I)：(I)，其中L1、A、X1、X2、R1、R2和R3如本文所述。
• A Facile Synthesis of Racemic 4-Ethyl Fatty Acids
  作者：Yu-ping Liu、Wei Guan、De-Cai Yin、Hong-Yu Tian、Bao-guo Sun

  DOI：10.3184/174751912x13402672600994

  日期：2012.8

  acids is reported. A Grignard reagent was first prepared by 3-chloroalkane reacting with magnesium and then 4-ethyl fatty acid methyl esters were synthesised by coupling the Grignard reagent with methyl 3-bromopropionate in the presence of the catalyst Li2CuCl4. The 4-ethyl fatty acid methyl esters were saponified and then acidified to give the 4-ethyl fatty acids. The syntheses of 4-ethylhexanoic acid

  报道了外消旋 4-乙基脂肪酸的合成。首先通过 3-氯代烷烃与镁反应制备格氏试剂，然后在催化剂 Li2CuCl4 存在下，通过将格氏试剂与 3-溴丙酸甲酯偶联合成 4-乙基脂肪酸甲酯。将4-乙基脂肪酸甲酯皂化，然后酸化，得到4-乙基脂肪酸。描述了4-乙基己酸、4-乙基庚酸、4-乙基辛酸、4-乙基壬酸和4-乙基癸酸的合成。4-乙基脂肪酸甲酯和4-乙基脂肪酸的结构经1H NMR、13C NMR和HRMS证实。
• Symmetric and asymmetric proton transfer from heptane and octane radical cations to heptane molecules in γ-irradiated n-C₇H₁₆–n-C₈H₁₈–2-C₆H₁₃Cl crystals: structural disorder in mixed alkane crystals
  作者：Adelheid Demeyer、Jan Ceulemans

  DOI：10.1039/b206335m

  日期：——

  A study has been made of the isomeric composition of secondary chloroheptanes formed upon γ-irradiation at 77 K and subsequent melting of heptane containing 1 mol% 2-chlorohexane and various concentrations of octane. It is observed that the relative importance of 2-chloroheptane increases as a result of the presence of octane in the crystallites. This increase is attributed to selective proton transfer from ground state heptane radical cations to penultimate C–H bonds in heptane molecules. The proton transfer is induced by (partial) dislocation of heptane molecules adjacent to octane solute molecules, which brings the penultimate heptane C–H bonds into close contact with planar chain-end C–H bonds in heptane radical cations. Proton transfer from extended all-trans octane radical cations (on which the positive hole temporarily resides) to heptane molecules may also contribute to the observed effect. The results have important implications with respect to the molecular packing in binary n-alkane crystals. In binary n-alkane crystals, in which the shorter component is predominant, molecules of the longer component cannot be fully accommodated in one molecular layer of the crystal, even with a chain length mismatch of only one methylene unit; instead (at least partial) dislocation of adjacent molecules of the shorter component takes place. Such dislocations do not extend indefinitely over the crystal, however, and crystal order is restored by squeezing, deformation and changes in conformation of the appropriate molecules, including molecules of the shorter component.

  对含有 1 mol% 2-氯己烷和不同浓度辛烷的庚烷在 77 K 下经过δ-辐照并随后熔化后形成的仲氯庚烷的异构体组成进行了研究。据观察，由于晶体中存在辛烷，2-氯庚烷的相对重要性增加。这种增加归因于质子从基态庚烷自由基阳离子向庚烷分子中倒数第二个 CâH 键的选择性转移。质子转移是由邻近辛烷溶质分子的庚烷分子（部分）错位引起的，错位使倒数第二位庚烷 CâH 键与庚烷自由基阳离子中的平面链端 CâH 键紧密接触。从扩展的全反式辛烷自由基阳离子（正空穴暂时位于其上）向庚烷分子的质子转移也可能有助于观察到的效果。这些结果对于二元正烷烃晶体中的分子堆积具有重要意义。在二元正烷烃晶体中，短组分占主导地位，即使只有一个亚甲基单元的链长不匹配，长组分的分子也不能完全容纳在晶体的一个分子层中；相反，相邻的短组分分子会发生（至少部分）错位。然而，这种错位不会无限地延伸到整个晶体，晶体秩序会通过挤压、变形和适当分子（包括较短组分的分子）的构象变化而得到恢复。
• METHOD FOR PRODUCING CYCLIC SULFONIC ACID ESTER AND INTERMEDIATE THEREOF
  申请人：Kuramoto Ayako

  公开号：US20120130089A1

  公开（公告）日：2012-05-24

  The present invention is directed to provide an efficient production method which is capable of not only obtaining a cyclic sulfonic acid ester (sultone) at low cost and in high yield, but also the sulfonic acid ester (sultone) stably even in a commercial scale. The present invention relates to a method for producing hydroxysultone comprising a first step where a diol having a specified structure and a thionyl halide are reacted to obtain a cyclic sulfite having a specified structure, and a second step where the cyclic sulfite is reacted with water or/and alcohol; a method for producing an unsaturated sultone having a specified structure comprising a third step where a hydroxylsultone having a specified structure is reacted with an acid halide or an acid anhydride to obtain an intermediate, subsequently the intermediate is treated with a base; as well as a cyclic sulfite having a specified structure.

  本发明旨在提供一种高效的生产方法，该方法不仅能够以低成本和高产率获得环状磺酸酯（磺酮），而且能够在商业规模下稳定地生产磺酸酯（磺酮）。本发明涉及一种生产羟基磺酮的方法，包括第一步，其中将具有特定结构的二元醇和硫酰卤反应，以获得具有特定结构的环状亚磺酸酯，以及第二步，其中将环状亚磺酸酯与水或/和醇反应；一种生产具有特定结构的不饱和磺酮的方法，包括第三步，其中将具有特定结构的羟基磺酮与酸卤或酸酐反应，以获得中间体，随后用碱处理中间体；以及具有特定结构的环状亚磺酸酯。
• Decarboxylative halogenation of aliphatic carboxylic acids catalyzed by iron salts under visible light
  作者：Jiahui Qian、Yu Zhang、Weining Zhao、Peng Hu

  DOI：10.1039/d3cc06149c

  日期：——

  In this article, we report a general protocol for the direct decarboxylative chlorination, iodination, and bromination of aliphatic carboxylic acids catalyzed by iron salts under visible light. This method enjoys a broad substrate scope with good functional group compatibility, including complex natural products. Benzylic and allylic C(sp3)–H bonds can be retained under the oxidative halogenation conditions

  在本文中，我们报告了可见光下铁盐催化脂肪族羧酸直接脱羧氯化、碘化和溴化的通用方案。该方法底物范围广泛，具有良好的官能团兼容性，包括复杂的天然产物。苯甲基和烯丙基C(sp 3 )–H键可以在氧化卤化条件下保留。该方法还显示出后期功能化的应用潜力。