双氯麝酚 | 15686-33-6

• 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: 双氯麝酚
• 中文别名: 4-氯-2-[(5-氯-2-羟基-6-甲基-3-丙-2-基苯基)甲基]-3-甲基-6-丙-2-基苯酚
• 英文名称: 2,2′-methylenebis(4-chloro-3-methyl-6-(isopropyl)phenol)
• 英文别名: 2,2'-methylenebis(4-chloro-3-methyl-6-isopropylphenol)；2,2'-methylenebis(4-chloro-6-isopropyl-3-methylphenol)；biclotymol；4,4'-dichloro-6,6'-diisopropyl-3,3'-dimethyl-2,2'-methanediyl-di-phenol；4,4'-Dichlor-6,6'-diisopropyl-3,3'-dimethyl-2,2'-methandiyl-di-phenol；2,2'-Methylen-bis-<4-chlor-3-methyl-6-isopropyl-phenol>；4-chloro-2-[(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)methyl]-3-methyl-6-propan-2-ylphenol
• CAS: 15686-33-6
• 化学式: C₂₁H₂₆Cl₂O₂
• 分子量: 381.342
• InChiKey: HNOOXWDWUSLXOB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2908199090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温下应存放在干燥且密封的环境中。

反应信息

• 作为反应物：
  描述：

  双氯麝酚 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 [(2,2'-methylenebis(4-chloro-6-isopropyl-3-methylphenolato)Al(μ-OPr-i)2AlMe2]
  参考文献：
  名称：

  Reactions of 2,2‘-Methylenebis(4-chloro-6-isopropyl-3-methylphenol) with Trimethylaluminum:  Highly Efficient Catalysts for the Ring-Opening Polymerization of Lactones

  摘要：

  The reaction of 2,2 ' -methylenebis(4-chloro-6-isopropyl-3-methylphenol) (MCIMP-H(2)) with 1.2 molar equiv of AlMe(3) in THF yields [(MCIMP)AlMe(THF)] (1), which further reacts with a stoichiometric amount of 2-propanol (IPA), affording the isopropoxy-bridged dimer [(MCIMPAl(mu -O(i)Pr)](2) (2). Compound 2 can also be obtained by the treatment of MCIMP-H(2) with a stoichiometric amount of Al(O(i)Pr)(3) in refluxing toluene. However, the reaction of 1 with another 1 equiv of AlMe(3) in CH(2)Cl(2) furnishes [Me(2)Al(mu -MCIMP)AlMe(2)(THF)] (3), in which the MCIMP(2-) ligand is acting as a bridging ligand. Further treatment of compound 3 with 2 molar equiv of 2-propanol results in the formation of the isopropoxy-bridged dinuclear aluminum complex [(MCIMP)Al(mu -O(i)Pr)(2)AlMe(2)] (4). Compound 4 can be directly obtained from the reaction of 1 with AlMe3 in the presence of 2-propanol. However, in the presence of a stoichiometric amount of H(2)O, hydrolysis of 1 in THF gives the trimeric aluminum compound [(MCIMP)Al(mu -OH(. . .)THF)](3) (5), in which the hydroxy group acts as a chelating group bridging to two aluminum atoms. Compounds 2 and 4 have shown excellent catalytic activity toward the ring-opening polymerization of epsilon -caprolactone and delta -valerolactone.

  DOI：

  10.1021/om010425+
• 作为产物：
  描述：

  4-氯-2-异丙基-5-甲基苯酚 生成 双氯麝酚
  参考文献：
  名称：

  摘要：

  DOI：

文献信息

• MODIFIER FOR AROMATIC POLYESTER AND AROMATIC POLYESTER RESIN COMPOSITION COMPRISING THE SAME
  申请人：TABATA Masayoshi

  公开号：US20110224343A1

  公开（公告）日：2011-09-15

  The present invention provides a modifier for aromatic polyesters which enhances the melt fluidity of aromatic polyesters without a significant decrease in the heat resistance of the aromatic polyesters, and an aromatic polyester resin composition including the modifier for aromatic polyesters. The present invention relates to a modifier for aromatic polyesters comprising polyhydric phenol residues and residues of aromatic polycarboxylic acid, acid halide or acid anhydride thereof, and the modifier comprises a material having a structure composed of a first residue selected from the group consisting of divalent residues represented by Formula (I): —Ar—W 1 x —Ar— and by Formula (II): —Ar—, the first residues being bonded to two identical or different second residues selected from the group consisting of monovalent residues represented by Formula (III): and monovalent residues represented by Formula (IV): —O—C(O)—R 7 —.

  本发明提供了一种用于芳香族聚酯的改性剂，可以增强芳香族聚酯的熔融流动性，而不明显降低芳香族聚酯的耐热性，以及包括该改性剂的芳香族聚酯树脂组合物。本发明涉及一种用于芳香族聚酯的改性剂，包括多羟基酚残基和芳香族多羧酸、酸卤或其酸酐残基，该改性剂包括具有以下结构的材料：第一残基，选择自由式(I)所代表的二价残基：—Ar—W1x—Ar—和自由式(II)所代表的：—Ar—，第一残基与选择自由式(III)所代表的单价残基：和自由式(IV)所代表的单价残基：—O—C(O)—R7—的两个相同或不同的第二残基结合。
• GAMMA-AAPEPTIDES WITH POTENT AND BROAD-SPECTRUM ANTIMICROBIAL ACTIVITY
  申请人：Cai Jianfeng

  公开号：US20150274782A1

  公开（公告）日：2015-10-01

  The present invention is directed to a novel class of antimicrobial agents called γ-AApeptides. The current invention provides various categories of γ-AApeptides, for example, linear γ-AApeptides, cyclic γ-AApeptides, and lipidated γ-AApeptides. γ-AApeptides of the current invention are designed to exert antimicrobial activity while being stable and non-toxic. γ-AApeptides also do not appear to lead to the development of microbial resistance in treated microorganisms. Thus, the disclosed γ-AApeptides can be used for the treatment of various medical conditions associated with pathogenic microorganisms.

  本发明涉及一种新型类别的抗微生物药物，称为γ-AA肽。当前发明提供了各种类别的γ-AA肽，例如线性γ-AA肽、环状γ-AA肽和脂质化γ-AA肽。本发明的γ-AA肽被设计为具有抗微生物活性，同时稳定且无毒。γ-AA肽似乎也不会导致被治疗微生物体内微生物产生抗药性。因此，所披露的γ-AA肽可用于治疗与病原微生物相关的各种医疗状况。
• Crystal structure of the biclotymol–N,N-dimethylacetamide solvate 1:1: experimental and theoretical conformational analysis of biclotymol molecule
  作者：Béatrice Nicolaï、Nathalie Mahé

  DOI：10.1007/s11224-009-9578-x

  日期：2010.6

  The crystal structure of the N,N-dimethylacetamide–biclotymol 1:1 solvate has been determined at room temperature by X-ray single-crystal diffraction. The molecular geometry of the biclotymol molecule is compared to the geometries observed in the N,N-dimethylformamide and dimethylsulfoxide solvates, and in the unsolvated form Phase-I. Rotational energy profile of the isolated molecule was obtained by semi-empirical AM1 calculations with respect to two selected torsional angles, which were rotated from 0° to 360° by steps of 10°. Not only, we find the two conformations experimentally observed, but also the conformation proposed by simple force fields calculations 30 years ago. Moreover, we propose three additional possible conformations that may offer potential candidates for the structure biclotymol Phase-II, which remains to be solved.

  室温下通过 X 射线单晶衍射测定了 N,N-二甲基乙酰胺-双氯麝酚 1:1 溶解物的晶体结构。双氯麝酚分子的几何形状与在 N,N-二甲基甲酰胺和二甲基亚砜溶胶中观察到的几何形状以及在未溶解形式 Phase-I 中观察到的几何形状进行了比较。分离分子的旋转能谱是通过半经验 AM1 计算获得的，与两个选定的扭转角有关，这两个扭转角以 10° 为单位从 0° 旋转到 360°。我们不仅发现了实验观察到的两种构象，还发现了 30 年前通过简单力场计算提出的构象。此外，我们还提出了另外三种可能的构象，这些构象可能是双氯麝酚第二阶段结构的潜在候选构象。
• New aluminum 2,2′-methylenebis(4-chloro-3-methyl-6-(isopropyl)phenoxides): Structural characterization of an unusual ionic aluminum bisphenoxide [Al(THF)4(Cl)2]+[Al(mcmip)2]−·x THF
  作者：Jakub K. Sypień、Thomas A. Zevaco、Annette Flicker、Olaf Walter、Eckhard Dinjus

  DOI：10.1016/j.inoche.2013.01.021

  日期：2013.4

  determination of an uncommon ionic aluminum bisphenoxide [Al(THF)4(Cl)2]+[Al(mcmip)2]−·1.1 THF (1) and its neutral analogue (mcmip)Al(CH2CH3)(THF) (2) are reported (mcmipH2: 2,2′-methylenebis(4-chloro-3-methyl-6-(isopropyl)phenol). The ligand was reacted in THF with diethyl aluminum chloride, respectively triethyl aluminum, under liberation of ethane to yield crystalline aluminum bisphenoxides. Compound 2 exhibits

  摘要 罕见离子型双酚铝 [Al(THF)4(Cl)2]+[Al(mcmip)2]-·1.1 THF (1) 及其中性类似物 (mcmip)Al( CH2CH3)(THF) (2) (mcmipH2: 2,2'-methylenebis(4-chloro-3-methyl-6-(isopropyl)phenol). 配体在 THF 中与二乙基氯化铝、三乙基铝反应, 在乙烷的释放下产生结晶的双苯氧基铝。化合物 2 表现出在中性 THF-双苯氧基铝加合物中发现的常见结构特征，而离子化合物 1 由阳离子八面体二氯化铝部分组成，[Al(THF)4(Cl)2 ]，以及含有两个 2,2'-亚甲基双（4-氯-3-甲基-6-（异丙基）苯酚）配体的阴离子二-双酚盐铝酸盐片段 [Al(mcmip)2]。在环己烯氧化物与 CO 2 的共聚反应中，两种双酚铝都作为催化剂进行了测试，并显示出类似的良好催化活性，尽管共聚物中存在的碳酸盐量仍然很低。
• Diagnostic/therapeutic agents
  申请人：Klaveness Jo

  公开号：US20050002865A1

  公开（公告）日：2005-01-06

  Targetable diagnostic and/or therapeutically active agents, e.g. ultrasound contrast agents, comprising a suspension in an aqueous carrier liquid of a reporter comprising gas-containing or gas-generating material, said agent being capable of forming at least two types of binding pairs with a target.

  可定位的诊断和/或治疗活性剂，例如超声对比剂，包括悬浮在水载体液中的报告物，该报告物包含含气体或生成气体的材料，该剂能够与目标形成至少两种结合对。