二氯二茂钼 | 12184-22-4

• 物质功能分类: 有机原料 - 有机金属类化合物 - 有机钪、钽、铊、钨、锑、镧、铅、钒、钼、铬、镱等
• 分子结构分类: 有机化合物 - 碳氢化合物 - 芳香烃
• 中文名称: 二氯二茂钼
• 中文别名: 双(环戊二烯)二氯化钼；二氯化双(环戊二烯基)钼；双(环戊二烯)二氯化钼(IV)
• 英文名称: bis(cyclopentadienyl)molybdenum(IV) dichloride
• 英文别名: Cp₂MoCl₂；cyclopenta-1,3-diene;molybdenum(4+);dichloride
• CAS: 12184-22-4
• 化学式: C₁₀H₁₀Cl₂Mo
• 分子量: 297.035
• InChiKey: KJXKHGDHXCOQTK-UHFFFAOYSA-L

物化性质

• 稳定性/保质期：
  在常温常压下稳定，应避免接触氧化物、水分/潮湿空气。

计算性质

• 辛醇/水分配系数(LogP)：
  -3.18
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  8
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 危险品运输编号：
  UN3261
• 包装等级：
  III
• 危险标志：
  GHS07
• 危险性描述：
  H315,H319,H335
• 危险性防范说明：
  P261,P305 + P351 + P338
• 储存条件：
  能短时保存（在惰性气体中避光）。

SDS

Name:	Molybdocene Dichloride Material Safety Data Sheet
Synonym:	Bis(Cyclopentadienyl)molybdenum Dichloride
CAS:	12184-22-4

Section 1 - Chemical Product MSDS Name:Molybdocene Dichloride Material Safety Data Sheet
Synonym:Bis(Cyclopentadienyl)molybdenum Dichloride

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
12184-22-4	Molybdocene Dichloride	ca 100	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.Air sensitive.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
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:
Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
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:
Treat symptomatically and supportively.

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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. Do NOT get water inside containers. 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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation. Place under an inert atmosphere. Do not get water inside containers.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Handle under an inert atmosphere. Store protected from air. Do not allow contact with water. Keep from contact with moist air and steam.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Do not expose to air. Store protected from moisture. Store under an inert atmosphere.

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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# 12184-22-4: United States OSHA: 15 mg/m3 TWA (total dust) (listed under Molybdenum).
Malaysia: (listed as molybdenum): 10 mg/m3 TWA Netherlands: (listed as molybdenum): 5 mg/m3 MAC Russia: (listed as molybdenum): 3 mg/m3 TWA Russia: (listed as molybdenum): 0.5 mg/m3 STEL 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystals
Color: black - brown - gray powder
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H10Cl2Mo
Molecular Weight: 297.02

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, moisture, exposure to air, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Air, moisture, strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, oxides of chlorine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 12184-22-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Molybdocene Dichloride - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 37/39 Wear suitable gloves and eye/face
protection.
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# 12184-22-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 12184-22-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 12184-22-4 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

制备方法：由五氯化钼与环戊二烯基钠在硼氢化钠作用下反应制得。

合成制备方法：同样是由五氯化钼与环戊二烯基钠在硼氢化钠的作用下反应制得。

用途简介：它是合成有机钼化合物的中间体。

用途：也是合成有机钼化合物的中间体。

反应信息

• 作为反应物：
  描述：

  二氯二茂钼 在 sodium sulfate 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  Calhorda, Maria J.; Carrondo, Maria A. A. F. De C. T.; Dias, Alberto R., Organometallics, 1986, vol. 5, # 4, p. 660 - 667

  摘要：

  DOI：
• 作为产物：
  描述：

  {(η5-C5H5)2(μ-η1,η5-C5H4)2Mo2} 在 盐酸 作用下， 以 丙酮 为溶剂， 以>90的产率得到二氯二茂钼
  参考文献：
  名称：

  Barral, Maria del Carmen; Green, Malcolm L.H.; Jimenez, Reyes, Journal of the Chemical Society, Dalton Transactions, 1982, p. 2495 - 2498

  摘要：

  DOI：
• 作为试剂：
  描述：

  苯基二氯化磷 在 吡啶 、 二氯二茂钼 、 水 作用下， 以 重水 、 甲苯 为溶剂， 反应 2.0h， 生成 苯膦酸 、 苯膦酸 、 ethyl hydrogen phenylphosphonate
  参考文献：
  名称：

  二氯化钼水解硫代膦酸酯：金属与硫酸酯离去基团硫的相互作用的重要性

  摘要：

  茂金属双（环戊二烯基）二氯化钼（Cp 2 MoCl 2）在温和的水性条件下仅用P–S裂解即可水解O，S-二乙基苯基膦硫酸酯（1）。就降解膦酰基硫代磷酸酯神经毒素而言，首选将P–S键裂解，因为P–O分裂会产生另一种有毒的膦酰基硫代磷酸酯。使用各种硫代磷酸酯进行了结构-活性关系研究，以检验Cp 2 Mo（aq）对P–S唯一断裂的假说。动力学数据表明，硫代磷酸硫代磷酸酯水解速率对应于用Cp 2 MoCl处理的硫代链烷酸酯离去基团的大小2。这表明，独家对-S-断链1是由于亲硫的Cp之间的相互作用2与P-SR键的硫站点沫。

  DOI：

  10.1021/om400382u

文献信息

• Synthese und konformationsstudien von selen-analoga der metallocen-dithiolen-chelate früher übergangsmetalle
  作者：H. Köpf、Th. Klapötke

  DOI：10.1016/0022-328x(86)80194-2

  日期：1986.8

  The reaction of the metallocene dichlorides Cp2MCl2 (Cp  η5-C5H5; M  Ti, Zr, Hf, Mo, W) and Cp2′TiCl2 (Cp′  η5-C5H4CH3) with equimolar amounts of dilithium-benzene-o-diselenolate, 1,2-(LiSe)2C6H4, gives the chelate complexes Cp2M(Se2C6H4) (M  Ti (I), Zr (II), Hf (III), Mo (IV), W (V)) and Cp2′Ti(Se2C6H4) (VI). CpTiCl3 reacts with 1,2-(LiSe)2C6H4 to give CpTiCl(Se2C6H4) (VII). The ring inversion

  金属茂二氯的反应的Cp 2的MC1 2（CPη 5 -C 5 H ^ 5 ; M钛，锆，铪，钼，钨）1和Cp 2 '的TiCl 2（CP'η 5 -C 5 H ^ 4 CH 3）与等摩尔量的1,2-（LiSe）2 C 6 H 4的二锂-苯-邻-二硒酸酯，得到螯合物Cp 2 M（Se 2 C 6 H 4）（MTi（I） ，锆（II），铪（III），钼（IV），W（V））1和Cp 2 '的Ti（硒2C 6 H 4）（VI）。CpTiCl 3与1,2-（LiSe）2 C 6 H 4反应，得到CpTiCl（Se 2 C 6 H 4）（VII）。通过溶液中依赖温度的1 H NMR光谱可以确定I–VI的环转化活化参数。I-VII在质谱仪中的碎片行为已通过使用链接扫描技术追求亚稳态跃迁进行了研究。
• Studies on the synthesis and electrochemistry of crown ether dithiocarbamates and the molecular dynamics of bis(aza-15-crown-5)thiuram disulphide. Crystal structure of cobalt tris[(aza-15-crown-5)dithiocarbamate]
  作者：Jaume Granell、Malcolm L. H. Green、Valerie J. Lowe、Seth R. Marder、Philip Mountford、Graham C. Saunders、Neil M. Walker

  DOI：10.1039/dt9900000605

  日期：——

  are present ΔG‡ falls to 54.5 ± 0.5 kJ mol–1. Complexes of the crown ether dithiocarbamates with Ni, Cu, Cr, Fe, Co, and Mo have been prepared and their electrochemistry investigated. Small shifts in the values of E½ were observed in the presence of alkali-metal cations. The molecular structure of cobalt tris[(aza-15-crown-5)dithiocarbamate] has been determined by X-ray crystallography.

  aza-15-crown-5（1,4,7,10-tetraoxa-13-azacyclopentadecane）与氢氧化钠和二硫化碳反应生成二硫代氨基甲酸钠（aza-15-crown-5）二硫代氨基甲酸钠（1,4,7， 10-四氧杂十三-氮杂环戊二烯-13-碳二硫酸酯），（1）。4'-氨基苯并-15-冠-5（15-氨基苯并1,4,7,10,13-五氧杂环戊烷）形成相应的二硫代氨基甲酸酯（2）。化合物（1）的氧化二聚产生双（氮杂-15-冠-5）秋兰姆二硫化物[13,13'-（1,4-dithioxo-2,3-dithiabutane-1,4-diyl）di（1,4 ，（7，10-四氧杂十三-氮杂环戊烷）]，（3），相反（2）在相同条件下分解为4'-异硫氰酸根合苯并基-15-冠-5。绕S 2旋转的能量屏障化合物（3）的C–N键，ΔG ‡ = 65.3±0.5 kJ mol –1，由13 C-
• Coordination Chemistry of <i>N</i>-Alkylbenzamide-2,3-dithiolates as an Approach to Poly(dithiolate) Ligands:  1,4-Bis[(2,3-dimercaptobenzamido)methyl]benzene and Its Chelate Complex with the (C₅H₅)Ti Fragment
  作者：Wolfram W. Seidel、F. Ekkehardt Hahn、Thomas Lügger

  DOI：10.1021/ic9706616

  日期：1998.12.1

  energy for the flip around the S-S axis was determined for 13 to be 69 kJ/mol. The bis(dithiolate) ligand 1,4-bis[(2,3-dimercaptobenzamido)methyl]benzene (H(4)-4) was prepared from 2,3-dimercaptobenzoic acid and converted into the dinuclear air-stable titanocene complex [(eta(5)-C(5)H(5))(2)Ti}(2)(4)] (19). Complex 19 reacts with HCl/CHCl(3) with liberation of free H(4)-4 while reaction with NMe(4)Cl

  钼配合物15显示出几乎为平面的Mo（-S）（2）C（2）螯合环。16的选定晶体学细节如下：分子式C（18）H（18）O（2）S（2）Ti; M = 378.35；P＆onemacr ;; a = 10.1778（11），b = 11.5806（14），c = 22.967（3）Å; alpha = 96.42（1），beta = 101.74（1），gamma = 108.82（1）度；V = 2462.3（5）Å（3）; Z = 6；对于5426个结构因子（I> / = 2sigma（I））和766个精炼参数，R = 4.79和R（w）= 13.27。所有钛茂衍生物均具有包膜构象。围绕SS轴的翻转的自由活化能确定为13为69kJ / mol。由2，3-二巯基苯甲酸制备双（二硫代）配体1,4-双[（2,3-二巯基苯甲酰胺基）甲基]苯（H（4）-4）并转化为双核空气稳定的钛茂复合物[ （e
• Heterometall-zweikernkomplexe aus den tripeldeckersandwich-verbindungen [Ni2(C5H4R)3]BF4 und cyclopentadienylmetallbisthiolaten. Kristallstruktur und spin-crossover-verhalten von [(C5H5)2Mo(μ-SBut)2Ni(C5H4R)]BF4
  作者：H. Werner、B. Ulrich、U. Schubert、P. Hofmann、B. Zimmer-Gasser

  DOI：10.1016/0022-328x(85)80394-6

  日期：1985.12

  The tripledecker sandwich complex [Ni2(C5H5)3]BF4 (I) reacts with (C5H5)2Ti(SR)2 (R = Me, Ph) and (C5H5)2Mo(SR)2 (R = Me, Ph, But) to produce the dinuclear heterometallic compounds [(C5H5)2M(μ-SR)2Ni(C5H5)]BF4 (V, VI, XI–XIII). The temperature dependence of the 1H NMR spectra of the TiNi complexes V, VI is best explained by an inversion at the sulfur atoms of the bridging SR units which, above + 35°C

  双层夹心复合物[Ni 2（C 5 H 5）3 ] BF 4（I）与（C 5 H 5）2 Ti（SR）2（R = Me，Ph）和（C 5 H 5）2 Mo反应（SR）2（R = Me中，pH值，卜吨），以产生双核杂金属化合物[（C 5 H ^ 5）2 M（μ-SR）2的Ni（C 5 H ^ 5）] BF 4（V，VI，十一至十三）。所述的温度依赖性1TiNi配合物V，VI的1 H NMR光谱最好用桥接SR单元的硫原子发生反演来解释，在+ 35°C以上时，它会迅速发生。所述的化学位移1 H和13个的环戊二烯基的C NMR信号的配体配位到镍化合物中的[（C 5 H ^ 5）2沫（μ-SBU吨）2的Ni（C 5 H ^ 4 R）] BF 4（XIII：R ＝ H，XIV：R ＝ Me）也强烈地与温度相关，这归因于抗磁性低旋转异构体和顺磁性高旋转异构体之间的平衡。分子轨道计算表明，自旋交叉可能是由
• Bis-cyclopentadienyl molybdenum and tungsten compounds with mercury-transition metalmercury bonds. Part I. Chemical, spectroscopic and structural studies of halogeno- and thiolato-derivatives
  作者：M.M Kubicki、R Kergoat、J.E Guerchais、C Bois、P L'Haridon

  DOI：10.1016/s0020-1693(00)90499-7

  日期：1980.1

  Cp 2 MH 2 (M = Mo and W) react with HgX 2 (X = Cl, Br, I, SCN, OAc and CN) salts, giving insoluble compounds which have the general formula Cp 2 M(HgX) 2 ·xHgX 2 (I) (x = 0, 1 3 , 1 2 , 2 3 and 1). These compounds were characterized by using IR and, for some of them, Raman spectroscopy. Frequencies of Hg-X vibrations are discussed in the light of an ‘adduct type’ structure. MoHg and WHg bands are

  摘要Cp 2 MH 2（M = Mo和W）与HgX 2（X = Cl，Br，I，SCN，OAc和CN）盐反应，得到通式为Cp 2 M（HgX）2·xHgX的不溶化合物2（I）（x = 0、1 3，1 2，2 3和1）。这些化合物的特征是使用红外光谱仪（对于其中一些光谱仪采用拉曼光谱法）。Hg-X振动的频率根据“加合物类型”结构进行了讨论。在130-140 cm -1附近的Ramam光谱中检测到MoHg和WHg谱带。分离出中间体聚合化合物（Cp 2 MoHg）n（II），并通过红外光谱和晶胞参数进行表征。所有化合物（I）和（II）与硫醇盐反应生成非加合物：i）化合物Cp 2 M（HgSR）2（R = Me，Et，i Pr和n Pr）（III）可溶于有机溶剂和ii）不溶性化合物[Cp 2 MHg 2（SR）] X（X = Cl，Br）（IV）。X ＝ Cl的化合物（IV）也从（III）的氯