potassium hydrotris(3-isopropyl-4-bromopyrazol-1-yl)borate | 119009-98-2

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 英文名称: potassium hydrotris(3-isopropyl-4-bromopyrazol-1-yl)borate
• 英文别名: [hydrotris(4-bromo-3-isopropylpyrazolyl)borato]potassium；potassium tris(3-isopropyl-4-bromopyrazolyl)hydroborate；K[HB(3-iPr-4-Br-pyz)3]；K[hydrotris(3-isopropyl-4-bromopyrazolyl)borate]；K[HB(3-isopropyl-4-bromopyrazole)3]；Potassium;tris(4-bromo-3-propan-2-ylpyrazol-1-yl)boranuide
• CAS: 119009-98-2
• 化学式: C₁₈H₂₅BBr₃N₆*K
• 分子量: 615.058
• InChiKey: LSZWRWPWRJMPMZ-UHFFFAOYSA-N

物化性质

• 熔点：
  104-106 °C
• 稳定性/保质期：

  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  53.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 安全说明：
  S24/25
• 储存条件：
  存储于阴凉干燥处。

SDS

Name:	Hydrotris(3-isopropyl-4-bromopyrazol-1-yl) borate, potassium salt Material Safety Data Sheet
Synonym:
CAS:	119009-98-2

Section 1 - Chemical Product MSDS Name: Hydrotris(3-isopropyl-4-bromopyrazol-1-yl) borate, potassium salt Material Safety Data Sheet
Synonym:

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
119009-98-2	Hydrotris(3-isopropyl-4-bromopyrazol-1	100	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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SECTION 4 - FIRST AID MEASURES
Eyes:
Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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SECTION 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

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SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 119009-98-2: Personal Protective Equipment
Eyes:
Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 104 - 106 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: soluble in DMF, THF, alcohols, acetone
Specific Gravity/Density:
Molecular Formula: C18H25BBr3KN6
Molecular Weight: 615.00

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SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stability unknown.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 119009-98-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Hydrotris(3-isopropyl-4-bromopyrazol-1-yl)borate, potassium salt - Not listed by ACGIH, IARC, or NTP.

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SECTION 12 - ECOLOGICAL INFORMATION

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SECTION 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations.

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SECTION 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material.

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SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases: S 24/25 Avoid contact with skin and eyes. S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 119009-98-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 119009-98-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 119009-98-2 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 12/22/1998 Revision #2 Date: 3/18/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  potassium hydrotris(3-isopropyl-4-bromopyrazol-1-yl)borate 以 四氢呋喃 、 水 、 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Trofimenko, Swiatoslaw; Calabrese, Joseph C.; Domaille, Peter J., Inorganic Chemistry, 1989, vol. 28, # 6, p. 1091 - 1101

  摘要：

  DOI：
• 作为产物：
  描述：

  4-溴-3-异丙基-1H-吡唑 在 钾硼氢 作用下， 反应 15.0h， 以46%的产率得到potassium hydrotris(3-isopropyl-4-bromopyrazol-1-yl)borate
  参考文献：
  名称：

  Use of pyrazolyl ligands for the formation of a bimetallic cobalt–ruthenium complex

  摘要：

  A straightforward route to Ru(pyz)(2)(Hpyz)(4) (Hpyz = pyrazole) has been developed. This has been found to react readily with a modified Co(pyrazolylborate)Cl complex in the presence of triethylamine as an HCl acceptor to yield a bimetallic cobalt-ruthenium complex, in which the two metals are each six-coordinate, and bridged by three pyrazolyl anions. Both species have been characterized structurally, as has a modified Co(pyrazolylborate)(2) complex. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.04.023

文献信息

• Synthetic routes for hydrotris(pyrazolyl)borate complexes of rhodium(III)
  作者：Alberto Albinati、Urs E. Bucher、Volker Gramlich、Oliver Renn、Heinz Rüegger、Luigi M. Venanzi

  DOI：10.1016/s0020-1693(98)00287-4

  日期：1999.1

  RhCl3·3H2O or [RhCl3(MeCN)3] gave mer-[RhCl3(PzPh,Me)3] while M[TpCF3,CF3] (M = Na or Tl) did not react with either rhodium substrate. The complexes [Tp3R,4R,5RRhCl2(L)] (L = MeOH and MeCN) react with Cl− in CHCl3 forming the corresponding [Tp3R,4R,5RRhCl3]− anions (Tp3R,4R,5R = Tp, TpMe, TpMe2, TpMe2,4Me, TpMe2,4Cl, TpiPr, TpiPr,4Br, TpCF3,Me). The X-ray crystal structure of [PPh4][TpMe2RhCl3] ([PPh4]

  摘要甲醇中的几种氢三（吡唑基）硼酸根阴离子（Tp3R，4R，5R）与RhCl3·3H2O在MeOH中反应生成[Tp3R，4R，5RRhCl2（MeOH）]型配合物（Tp3R，4R，5R = TpMe，TpMe2，TpMe，4Me，TpMe2,4Cl，TpiPr和TpiPr，4Br）。Na [TpMe2]与[RhCl3（MeCN）3]在MeCN中的反应生成了[TpMe2RhCl2（PzMe2H）]（18），而Na [TpCF3，Me]的反应生成了[TpCF3，MeRhCl2（MeCN）]。18（空间群P 1，a = 10.949（8），b = 11.415（8），c = 24.16（2）A;α= 95.40（7），β= 91.39（7），的X射线晶体结构γ= 115.37（5）°； Z = 4，R = 0.032，对于3813个观察到的反射，Rw = 0.035）表明铑原子具有八面体几何形状。Na
• Variable Coordination Modes of Hydrotris(3-isopropyl-4-bromopyrazolyl)borate (Tp‘) in Fe(II), Mn(II), Cr(II), and Cr(III) Complexes:  Formation of MTp‘Cl (M = Fe and Mn), Structural Isomerism in CrTp‘₂, and the Observation of Tp‘ ^- as an Uncoordinated Anion
  作者：Tim J. Brunker、Tony Hascall、Andrew R. Cowley、Leigh H. Rees、Dermot O'Hare

  DOI：10.1021/ic010125k

  日期：2001.6.1

  The syntheses of the 4-coordinate Tp'MCl complexes (where M = Fe (1), Mn (2); and Tp' = hydrotris(3-isopropyl-4-bromopyrazolyl)borate) are described. The single-crystal X-ray structures show that the metal centers have distorted tetrahedral coordination. Analogous reaction of CrCl(2)(MeCN)(2) with TlTp' gave Cr(kappa(3)-Tp')(kappa(2)-Tp') (3) as the initial product. The 5-coordinate structure was assigned

  描述了4-配位的Tp'MC1配合物（其中M = Fe（1），Mn（2）； Tp'=氢三（3-异丙基-4-溴吡唑基）硼酸酯）的合成。X射线单晶结构表明，金属中心的四面体配位变形。CrCl（2）（MeCN）（2）与TlTp'的类似反应得到Cr（kappa（3）-Tp'）（kappa（2）-Tp'）（3）作为初始产物。通过单晶X射线晶体学确定5坐标结构，发现kappa（3）配体已异构化为氢（3-异丙基-4-溴吡唑基）（2）（5-异丙基-4-溴吡唑基）硼酸酯）。3在溶液中不稳定：在戊烷中缓慢转化为六坐标异构体Cr（kappa（3）-Tp'）（2）（4），其结构由X射线晶体学确定。在4个中，两个配体均被异构化。3和4均显示Jahn-Teller扭曲的结构，适用于高旋转d（4）配置。可变温度磁化率测量结果确认1、2和3均具有5-300 K范围内的高自旋电子构型。在苯溶液3中分解；通过X射线晶体学鉴定了
• Imidotitanium Tris(pyrazolyl)hydroborates:  Synthesis, Solution Dynamics, and Solid-State Structure
  作者：Simon C. Dunn、Philip Mountford、Oleg V. Shishkin

  DOI：10.1021/ic9510674

  日期：1996.1.1

  are fluxional on the (1)H and (13)C NMR time scales, the spectra indicating restricted rotation about the Ti-py-Bu(t) bond. Activation parameters for this dynamic process have been determined both by (13)C NMR lineshape analysis and by coalescence measurements. The solution-state structure for 2 has been unambiguously assigned from a low temperature, phase-sensitive (1)H NOESY DQF spectrum and the solid-state

  [Ti（NBu（t））Cl（2）（py-Bu（t））（2）]（1; py-Bu（t）= 4-叔丁基吡啶）与1当量的K [Tp （Me2）]，K [Tp（Pri）]或K [Tp（Pri，Br）]得到相应的络合物[Tp（Me2）Ti（NBu（t））Cl（py-Bu（t））]（2 ），[Tp（Pri）Ti（NBu（t））Cl（py-Bu（t））]（3）和[Tp（Pri，Br）Ti（NBu（t））Cl（py-Bu（t ））]（4）分别是亚氨基第4组三（吡唑基）氢硼酸酯的第一个例子[Tp（Me2）=三（3,5-二甲基吡唑基）氢硼酸酯；Tp（Pri）=三（3-异丙基吡唑基）氢硼酸盐; Tp（Pri，Br）＝三（3-异丙基-4-溴吡唑基）氢硼酸盐]。配合物2-4在（1）H和（13）C NMR时间尺度上是通量的，光谱表明绕Ti-py-Bu（t）键旋转受限。通过（13）C NMR线形分析和聚结测量，已经确定
• Synthesis and Reactivity of a Stable Hydrido Bis(dihydrogen) Derivative in a Nitrogen Donor Environment LRuH(H2)2 (L = HB(3,5-Me2-pz), HB(3-iPr,4-Br-pz))
  作者：Beatriz Moreno、Sylviane Sabo-Etienne、Bruno Chaudret、Ana Rodriguez-Fernandez、Felix Jalon、Swiatoslaw Trofimenko

  DOI：10.1021/ja00085a060

  日期：1994.3
• Bucher, Urs E.; Currao, Antonio; Nesper, Reinhard, Inorganic Chemistry, 1995, vol. 34, # 1, p. 66 - 74
  作者：Bucher, Urs E.、Currao, Antonio、Nesper, Reinhard、Rüegger, Heinz、Venanzi, Luigi M.、Younger, Elizabeth

  DOI：——

  日期：——