B(tris(hydroxymethyl)nitromethane(-3H)) | 1188369-90-5

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: B(tris(hydroxymethyl)nitromethane(-3H))
• 英文别名: 4-Nitro-2,6,7-trioxa-1-borabicyclo[2.2.2]octane
• CAS: 1188369-90-5
• 化学式: C₄H₆BNO₅
• 分子量: 158.906
• InChiKey: JBWHNKDLZSQNNJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.94
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  73.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  B(tris(hydroxymethyl)nitromethane(-3H)) 、 四乙基氟化铵水合物 在 2,2-二甲氧基丙烷 作用下， 以 甲醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  BORON OR ALUMINUM COMPLEXES

  摘要：

  本发明涉及硼和铝配合物，其制备方法以及用于溶解离子化合物的用途。这些配合物具有以下公式之一： 其中D代表B或Al；R1代表R、RF、NO2、CN、C(═O)OR、RSO2或RF SO2；—X1—、—X2—、—X3—和X4每个代表一个二价基团>C═O、>C═NC≡N、>C═C(C≡N)2、>CR2R3或>SO2；—Y1—、—Y2—和—Y3—每个代表一个二价基团—O—、>N(C≡N)、>N(CORF)、>N(SO2R4)、>NR4、>N(COR4)或>N(SO2RF)；R、R2和R3每个代表H、烷基、芳基、烷基芳基、芳基烷基、氧代烷基或烯基；R4代表烷基、芳基、烷基芳基、杂芳基、芳基烷基、氧代烷基、烯基或RFCH2—基团；RF是全氟烷基、部分氟化烷基或部分或完全氟化苯基；R′2和R′3中的每个代表R或F。

  公开号：

  US20110171112A1
• 作为产物：
  描述：

  硼酸三甲酯 、 三羟甲基硝基甲烷 以 not given 为溶剂， 生成 B(tris(hydroxymethyl)nitromethane(-3H))
  参考文献：
  名称：

  Boron Esters as Tunable Anion Carriers for Non-Aqueous Batteries Electrochemistry

  摘要：

  Compounds like LiF, Li2O, and Li2O2 have considerable importance in batteries; the first two are ubiquitous in the protective SEI at the negative electrode, or the result of conversion reactions with fluorides and oxides. The latter, Li2O2. forms from oxygen reduction in the much vaunted Li/air batteries. Mastering their solubility in Li-based electrolytes is viewed as essential for further progress in battery safety, lifetime, or capacity. Aprotic solvents cannot provide the H-bonds necessary to their dissolution, and simple practical solutions have yet to materialize. Here we disclose a novel and large family of boron esters of general formula Y-C((CH2O)(Z(1)O)(Z(2)O))B whose Lewis acidity stems from geometrical constraint and can be tuned via electron affinity either by Y = CH3 double right arrow Y = NO2 or Z(1,2) = CH2 double right arrow Z(1,2) = CO so as to partially or fully dissolve the above compounds both in battery solvent EC/DMC and in DMF. The extreme simplicity of synthesis and variability of these boron-based anion carriers, where the exchange rate is fast, are not only a valuable addition to coordination science but also a step forward to improve present battery systems.

  DOI：

  10.1021/ja9093814

文献信息

• BORON OR ALUMINUM COMPLEXES
  申请人：Armand Michel

  公开号：US20110171112A1

  公开（公告）日：2011-07-14

  The present invention relates to boron and aluminum complexes, to the preparation thereof, and to the use thereof for solubilizing ionic compounds. The complexes have one of the following formulae: in which D represents B or Al; R 1 represents R, R F , NO 2 , CN, C(═O)OR, RSO 2 , or R F SO 2 ; —X 1 —, —X 2 —, —X 3 — and X 4 each represent a divalent group >C═O, >C═NC≡N, >C═C(C≡N) 2 , >CR 2 R 3 or >SO 2 ; —Y 1 —, —Y 2 — and —Y 3 — each represent a divalent group —O—, >N(C≡N), >N(COR F ), >N(SO 2 R 4 ), >NR 4 , >N(COR 4 ) or >N(SO 2 R F ); R, R 2 and R 3 each represent H, an alkyl group, an aryl group, an alkylaryl group, an arylalkyl group, an oxaalkyl group or an alkenyl group; R 4 represents an alkyl group, an aryl group, an alkylaryl group, a heteroaryl group, an arylalkyl group, an oxaalkyl group, an alkenyl group or an R F CH 2 — group; R F is a perfluoroalkyl group, a partially fluorinated alkyl group, or a partially or totally fluorinated phenyl group; each of the R′ 2 and R′ 3 groups represents R or F.

  本发明涉及硼和铝配合物，其制备方法以及用于溶解离子化合物的用途。这些配合物具有以下公式之一： 其中D代表B或Al；R1代表R、RF、NO2、CN、C(═O)OR、RSO2或RF SO2；—X1—、—X2—、—X3—和X4每个代表一个二价基团>C═O、>C═NC≡N、>C═C(C≡N)2、>CR2R3或>SO2；—Y1—、—Y2—和—Y3—每个代表一个二价基团—O—、>N(C≡N)、>N(CORF)、>N(SO2R4)、>NR4、>N(COR4)或>N(SO2RF)；R、R2和R3每个代表H、烷基、芳基、烷基芳基、芳基烷基、氧代烷基或烯基；R4代表烷基、芳基、烷基芳基、杂芳基、芳基烷基、氧代烷基、烯基或RFCH2—基团；RF是全氟烷基、部分氟化烷基或部分或完全氟化苯基；R′2和R′3中的每个代表R或F。
• Boron Esters as Tunable Anion Carriers for Non-Aqueous Batteries Electrochemistry
  作者：Devaraj Shanmukaraj、Sylvie Grugeon、Grégory Gachot、Stéphane Laruelle、David Mathiron、Jean-Marie Tarascon、Michel Armand

  DOI：10.1021/ja9093814

  日期：2010.3.10

  Compounds like LiF, Li2O, and Li2O2 have considerable importance in batteries; the first two are ubiquitous in the protective SEI at the negative electrode, or the result of conversion reactions with fluorides and oxides. The latter, Li2O2. forms from oxygen reduction in the much vaunted Li/air batteries. Mastering their solubility in Li-based electrolytes is viewed as essential for further progress in battery safety, lifetime, or capacity. Aprotic solvents cannot provide the H-bonds necessary to their dissolution, and simple practical solutions have yet to materialize. Here we disclose a novel and large family of boron esters of general formula Y-C((CH2O)(Z(1)O)(Z(2)O))B whose Lewis acidity stems from geometrical constraint and can be tuned via electron affinity either by Y = CH3 double right arrow Y = NO2 or Z(1,2) = CH2 double right arrow Z(1,2) = CO so as to partially or fully dissolve the above compounds both in battery solvent EC/DMC and in DMF. The extreme simplicity of synthesis and variability of these boron-based anion carriers, where the exchange rate is fast, are not only a valuable addition to coordination science but also a step forward to improve present battery systems.