环戊二烯三羰基铼 | 12079-73-1

• 物质功能分类: 有机原料 - 有机金属类化合物 - 有机铋、钴、镨、钆、镓、铱、铼、钇、铽等
• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 中文名称: 环戊二烯三羰基铼
• 中文别名: 三羰基(η-环戊二烯基)合铼；环戊二烯铼三羰基化合物
• 英文名称: tricarbonylcyclopentadienylrhenium
• 英文别名: CpRe(CO)₃；cyclopentadienylrhenium tricarbonyl；cyclopentadienyl tricarbonyl rhenium；cyrhetrene；Rhenium, tricarbonyl(eta5-2,4-cyclopentadien-1-yl)-
• CAS: 12079-73-1
• 化学式: C₈H₅O₃Re
• 分子量: 335.333
• InChiKey: CMNHOYLCNXAAGB-UHFFFAOYSA-N

物化性质

• 熔点：
  111°C
• 沸点：
  65°C/0.001mmHg
• 稳定性/保质期：
  在常温常压下稳定，应避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  12
• 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：
  3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• TSCA：
  No
• 危险等级：
  6.1
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22,R36/37/38
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  UN3466
• 储存条件：
  常温下应密闭避光保存，在通风干燥的地方使用。

SDS

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Section 1: Product Identification
Chemical Name: Cyclopentadienylrhenium tricarbonyl, 99%
CAS Registry Number: 12079-73-1
Formula: (C5H5)Re(CO)3
EINECS Number: none
Chemical Family: metal carbonyl complexes
Synonym: none

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Section 2: Composition and Information on Ingredients
Ingredient CAS Number Percent ACGIH (TWA) OSHA (PEL)
Title Compound 12079-73-1 100% no data no data

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Section 3: Hazards Identification
Emergency Overview: Irritating to skin, eyes and respiratory tract.
Primary Routes of Exposure: Ingestion, inhalation, skin, eyes
Eye Contact: Causes slight or mild irritation of the eyes.
Skin Contact: Causes slight to mild irritation of the skin.
Inhalation: Irritating to the nose, mucous membranes and respiratory tract.
Ingestion: No information is available on the physiological effects of ingestion
Acute Health Affects: Irritating to skin, eyes and respiratory tract.
Chronic Health Affects: No information available on long-term chronic effects.
NTP: No
IARC: No
OSHA: No

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SECTION 4: First Aid Measures
Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need
Eye Exposure:
assistance in keeping their eye lids open. Get immediate medical attention.
Wash the affected area with water. Remove contaminated clothes if necessary. Seek medical assistance if
Skin Exposure:
irritation persists.
Remove the victim to fresh air. Closely monitor the victim for signs of respiratory problems, such as difficulty in
Inhalation:
breathing, coughing, wheezing or pain. In such cases seek immediate medical assistance.
Seek medical attention immediately. Keep the victim calm. Give the victim water (only if conscious). Induce
Ingestion:
vomiting only if directed by medical personnel.

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SECTION 5: Fire Fighting Measures
Flash Point: no data
Autoignition Temperature: no data
Explosion Limits: no data
Extinguishing Medium: carbon dioxide, dry chemical or foam
If this product is involved in a fire, firefighters should be equipped with NIOSH approved positive pressure
Special Fire Fighting Procedures:
self-contained breathing apparatus and full protective clothing.
Hazardous Combustion and If involved in a fire this material may emit irritating rhenium oxide fumes.
Decomposion Products:
Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

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SECTION 6: Accidental Release Measures
Spill and Leak Procedures: Small spills can be mixed with sodium carbonate or vermiculite and swept up.

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SECTION 7: Handling and Storage
Handling and Storage: Store in a cool, dry well-ventilated area away from heat and direct sunlight. Keep containers tightly sealed.

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SECTION 8: Exposure Controls and Personal Protection
Eye Protection: Always wear approved safety glasses when handling a chemical substance in the laboratory.
Skin Protection: Wear protective clothing and gloves.
Ventilation: This product should be handled in an efficient fume hood.
If ventilation is not available a respirator should be worn. The use of respirators requires a Respiratory
Respirator:
Protection Program to be in compliance with 29 CFR 1910.134.
Ventilation: This product should be handled in an efficient fume hood.
Additional Protection: No additional protection required.

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SECTION 9: Physical and Chemical Properties
Color and Form: white xtl
Molecular Weight: 335.33
Melting Point: no data
Boiling Point: no data
Vapor Pressure: no data
Specific Gravity: no data
Odor: none
Solubility in Water: insoluble

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SECTION 10: Stability and Reactivity
Stability: air and moisture stable
Hazardous Polymerization: no hazardous polymerization.
Conditions to Avoid: none
Incompatibility: oxidizing agents, halogens and active metals.
Decomposition Products: carbon dioxide, carbon monoxide, organic fumes and rhenium oxide

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SECTION 11: Toxicological Information
RTECS Data: No information available in RTECS.
Carcinogenic Effects: no data
Mutagenic Effects: no data
Tetratogenic Effects: no data

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SECTION 12: Ecological Information
Ecological Information: No information available.

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SECTION 13: Disposal Considerations
Disposal: Dispose of according to local, state and federal regulations.

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SECTION 14: Transportation
Shipping Name (CFR): Non-hazardous
Hazard Class (CFR): NA
Additional Hazard Class (CFR): NA
Packaging Group (CFR): NA
UN ID Number (CFR): NA
Shipping Name (IATA): Non-hazardous
Hazard Class (IATA): NA
Additional Hazard Class (IATA): NA
Packaging Group (IATA): NA
UN ID Number (IATA): NA

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SECTION 15: Regulatory Information
TSCA: Not listed in the TSCA inventory.
SARA (Title 313): Title compound not listed.
Second Ingredient: none

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  环戊二烯三羰基铼 以28%的产率得到
  参考文献：
  名称：

  YANG, G. K.;BERGMAN, R. G., ORGANOMETALLICS, 1985, 4, N 1, 129-138

  摘要：

  DOI：
• 作为产物：
  描述：

  五羰基氯铼(I) 在 TlC₅H₅ 作用下， 以 正己烷 为溶剂， 以91%的产率得到环戊二烯三羰基铼
  参考文献：
  名称：

  Wang, Zhikai; Lees, Alistair J., Inorganic Chemistry, 1993, vol. 32, # 8, p. 1493 - 1501

  摘要：

  DOI：

文献信息

• Novel Cyclopentadienyl Tricarbonyl ^99mTc Complexes Containing 1-Piperonylpiperazine Moiety: Potential Imaging Probes for Sigma-1 Receptors
  作者：Xia Wang、Dan Li、Winnie Deuther-Conrad、Jie Lu、Ying Xie、Bing Jia、Mengchao Cui、Jörg Steinbach、Peter Brust、Boli Liu、Hongmei Jia

  DOI：10.1021/jm5009488

  日期：2014.8.28

  We report the design, synthesis, and evaluation of a series of novel cyclopentadienyl tricarbonyl 99mTc complexes as potent σ1 receptor radioligands. Rhenium compounds 3-(4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl)propylcarbonylcyclopentadienyl tricarbonyl rhenium (10a) and 4-(4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl)butylcarbonylcyclopentadienyl tricarbonyl rhenium (10b) possessed high in vitro

  我们报告的设计，合成，以及一系列新颖环戊二烯三羰基的评价99米锝配合物作为有力的σ 1受体的放射性。compounds化合物3-（4-（1,3-苯并二恶唑-5-基甲基）哌嗪-1-基）丙基羰基环戊二烯基三羰基en（10a）和4-（4-（1,3-苯并二恶唑-5-基甲基）哌嗪-1基）三羰基butylcarbonylcyclopentadienyl铼（10B）在体外亲和力具有较高的对σ 1受体和中度到高选择性σ 2受体和囊泡乙酰胆碱转运。小鼠的生物分布研究表明，相应的99m Tc衍生物[ 99m Tc注射后2分钟，Tc] 23和[ 99m Tc] 24分别为2.94和2.13％注射剂量（ID）/ g。氟哌啶醇的预处理显着降低了脑中[ 99m Tc] 23或[ 99m Tc] 24的放射性示踪剂蓄积。对C6和DU145肿瘤细胞中[ 99m Tc] 23的细胞吸收研究表明，与氟哌啶醇，1-（3,4-二
• Cyclopentadienyl transfer reaction: thermal reaction between Re2(CO)10 and a series of cyclopentadienyl transition metal complexes
  作者：Siden Top、Christophe Lescop、Jean-Sébastien Lehn、Gérard Jaouen

  DOI：10.1016/s0022-328x(99)00618-x

  日期：2000.1

  by the fact that the hapticity of the ligand in the Ti and Ni substrates changes easily allowing for an extra temporary coordination of [Re2(CO)9], for example, generated in situ and leading to CpRe(CO)3. Heating titanium compound 1 with Re2(CO)10 led to CpRe(CO)3 and the substituted cyclopentadienyltricarbonylrhenium compound 2 with yields of 36 and 37%, respectively.

  描述了一系列有机金属环戊二烯基配合物与作为Re（CO）3来源的Re 2（CO）10之间的热配体转移反应。获得了预期的CpRe（CO）3络合物，这是一种非常坚固的分子，其收率范围很差，例如当环戊二烯前体热稳定性太高或易分解时，太容易产生挥发性环戊二烯分子，从而达到优异的收率。与Cp 2 TiCl 2或Cp 2 Ni一样。我们通过以下事实来解释观察到的行为，即Ti和Ni基体中配体的触觉容易改变，从而允许[Re 2（CO）的额外临时配位。例如，图9 ]是原位产生并导致CpRe（CO）3。将钛化合物1与Re 2（CO）10加热，分别得到CpRe（CO）3和取代的环戊二烯基三羰基hen化合物2，产率分别为36％和37％。
• Oligophosphan-Liganden XLII. Carbonyl(cyclopentadienyl)rhenium(I)-Komplexe η1-C5H5Re(CO)3L2 mit fluktuierender sp3- und starrer sp2-Koordination des C5H5-Rings
  作者：Lutz Dahlenburg、Gabriele Hillmann、Markus Ernst、Matthias Moll、Falk Knoch

  DOI：10.1016/s0022-328x(96)06503-5

  日期：1996.11

  allowed to interact with Na[Ca5H5] in THF. Treatment of 18 with Na[C5H5] produced fac-η1-C5H5Re(CO)3[C5H8(PCy2)2] as a mixture of three isomers with the rhenium atom in the allylic position of a fluxional sp3-bonded ring (25a) or in the two vinylic sites of an sp2-bonded rigid C5H5 sytem, where the CH2 group is either α or β to the metalated carbon atom (25b, 25c), η5-C5H5Re(CO)3 and fac-[Re(CO)3(Ph2PCH2PPh2-P

  卤rh（I）配合物的混合物fac-Re（CO）3 L 2 X（L / X = PMe 3 / Br（1），PPh 3 / Cl（2）PCy 3 / Br（3）），fac- Re（CO）3（Ph 2 PCH 2 PPh 2）Br，4 fac-Re（CO）3 [R 2 P（CH 2）2 PR 2 ] Br（RMe（5），Ph（6），Cy （7）），fac-Re（CO）3 [Ph 2 P（CH 2）3 PPh2 ] Cl，8和fac-Re（CO）3 [C 5 H 8（PCy 2）2 ] Br，9（C 5 H 8（PCy 2）2 = rac，反式-环戊烷-1,2-二基-双（二环己基）膦）与Ag [O 3 SCF 3 ]生成fac-Re（CO）3（PR 3）2 OSO 2 CF 3（RMe（10），Ph（11），Cy（12） ），fac-Re（CO）3 [R 2P（CH 2）n PR 2 ] OSO
• Synthesis and characterization of redox active cyrhetrene–triazole click products
  作者：David P. Day、Thomas Dann、Robin J. Blagg、Gregory G. Wildgoose

  DOI：10.1016/j.jorganchem.2014.07.020

  日期：2014.11

  We report the synthesis and characterization of two new cyclopentadienyl tricarbonyl rhenium(I) (cyrhetrene) complexes modified with a 1,4-disubstituted 1,2,3-triazole moiety. The two compounds, (η5-[4-phenyltriazol-1-yl]cyclopentadienyl) tricarbonyl rhenium(I), and (η5-[4-(4-aminophenyl)triazol-1-yl]cyclopentadienyl) tricarbonyl rhenium(I), were structurally characterized using 1H and 13C NMR, ATR-IR

  我们报告了合成和表征的两个新的环戊二烯基三羰基rh（I）（环戊二烯）配合物修饰的1,4-二取代的1,2,3-三唑部分。两种化合物，（η 5 - [4- phenyltriazol -1-基]环戊二烯基）三羰基铼（I），和（η 5 - [4-（4-氨基苯基）三唑-1-基]环戊二烯基）三羰基铼（I ），使用1 H和13进行结构表征适当时，1 H NMR，ATR-IR光谱，UV-vis光谱，质谱和X射线晶体学。使用循环伏安法研究了这两种环丙三烯-三唑配合物的电化学行为，随后我们观察到4-取代的三唑侧基的不可逆氧化发生在金属中心的任何电子转移之前。该小组最近报道的这种氧化还原行为与类似的锰（I）cymantrene-triazole衍生物的氧化还原行为形成了鲜明的对比。
• The [Re(CO)6]+ Cation as a Ligand-Transfer Reagent with Ferrocene Derivatives
  作者：Siden Top、Stéphane Masi、Gérard Jaouen

  DOI：10.1002/1099-0682(200207)2002:7<1848::aid-ejic1848>3.0.co;2-g

  日期：2002.7

  compound, soluble in aqueous media. We show that it can be used as a reagent in the synthesis of tricarbonyl(cyclopentadienyl)rhenium complexes. [Re(CO)6]+ reacts with ferrocene derivatives, particularly acetylferrocene, in DMSO, DMF or a water/DMSO (1:1) mixture at 160 °C to give tricarbonyl(cyclopentadienyl)rhenium derivatives with high yields. (© Wiley-VCH Verlag GmbH, 69451 Weinheim, Germany, 2002)

  [Re(CO)6]+ 阳离子是一种稳定的化合物，可溶于水介质。我们表明它可以用作合成三羰基（环戊二烯基）铼配合物的试剂。[Re(CO)6]+ 在 DMSO、DMF 或水/DMSO (1:1) 混合物中，在 160 °C 下与二茂铁衍生物，特别是乙酰二茂铁反应，以高产率得到三羰基（环戊二烯基）铼衍生物。(© Wiley-VCH Verlag GmbH, 69451 Weinheim, Germany, 2002)

表征谱图