CODPtBr₂ | 12145-48-1

• 物质功能分类: 有机原料 - 有机金属类化合物 - 有机铪、汞、银、铂等
• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: CODPtBr₂
• 英文别名: [PtBr₂(cod)]；dibromo(1,5-cyclooctadiene)platinum(II)；(1Z,5Z)-cycloocta-1,5-diene;platinum(2+);dibromide
• CAS: 12145-48-1
• 化学式: C₈H₁₂Br₂Pt
• 分子量: 463.071
• InChiKey: HFLCCHAOKSABAA-PHFPKPIQSA-L

物化性质

• 稳定性/保质期：
  常温常压下稳定，避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  4.36
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  常温密闭避光，存放在通风干燥处。

SDS

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Section 1: Product Identification
Chemical Name: Dibromo(1,5-cyclooctadiene)platinum (II), 98%
CAS Registry Number: 12145-48-1
Formula: Pt(1,5-C8H12)Br2
EINECS Number: None
Chemical Family: organometallic complexes
Synonym: (1,5-cyclooctadiene)platinum dibromide

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Section 2: Composition and Information on Ingredients
Ingredient CAS Number Percent ACGIH (TWA) OSHA (PEL)
Title Compound 12145-48-1 100% 1mg/m3(as-Pt) no data

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Section 3: Hazards Identification
Emergency Overview: Irritating to the respiratory tract, skin and eyes. May be harmful if swallowed.
Primary Routes of Exposure: Ingestion, inhalation, skin
Eye Contact: Causes mild to moderate 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: Ingestion may lead to dizziness, abdominal cramps, vomiting, bloody diarrhea, weakness, and convulsions.
Irritating to skin, eyes and respiratory tract. Exposure to platinum compounds may lead to wheezing, coughing,
Acute Health Affects:
and running of the nose. Skin exposure may lead to dermatitis.
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
Inhalation:
in 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: not applicable
Autoignition Temperature: none
Explosion Limits: none
Extinguishing Medium: carbon dioxide, foam or dry powder
If this product is involved in a fire, fire fighters should be equipped with a 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 toxic and corrosive fumes.
Decomposion Products:
Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

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SECTION 6: Accidental Release Measures
Small spills can be mixed with vermiculite, sodium carbonate or other suitable non combustible adsorbent and
Spill and Leak Procedures:
swept up.

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SECTION 7: Handling and Storage
Handling and Storage: Store in a cool, dry place in a tightly sealed container.

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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: To minimize exposure, handle the material in an efficient fume hood.
If ventilation is not available a respirator should be worn. The use of respirators requires a Respirator
Respirator:
Protection Program to be in compliance with 29 CFR 1910.134.
Ventilation: To minimize exposure, handle the material 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 to pale yellow pwdr.
Molecular Weight: 463.09
Melting Point: no data
Boiling Point: no data
Vapor Pressure: not applicable
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, hydrogen bromide, organic fumes and platinum salts.

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SECTION 11: Toxicological Information
RTECS Data: No information available in the RTECS files.
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): Not regulated by Title 313.
Second Ingredient: None

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  CODPtBr₂ 以 甲醇 、 二氯甲烷 为溶剂， 生成 1,5-环辛二烯
  参考文献：
  名称：

  Organometallic platinum sulphur nitrogen complexes

  摘要：

  DOI：

  10.1016/s0277-5387(00)80706-8
• 作为产物：
  描述：

  β-CD*Pt(COD)Br2 以 乙醇 、 水 为溶剂， 生成 CODPtBr₂
  参考文献：
  名称：

  环辛-1,5-二烯和降冰片二烯与环糊精的过渡金属配合物的包合物的制备及性能

  摘要：

  DOI：

  10.1021/om00113a007

文献信息

• Synthesis and reactivity of trinuclear complexes of platinum containing the single bridging ligand SC₄H₈. Molecular structure of [NBu₄]₂[trans-PtCl₂{(µ-SC₄H₈)Pt(C₆F₅)₃}₂]
  作者：Rafaei Usón、Juan Forniés、Milagros Tomás、Irene Ara

  DOI：10.1039/dt9890001011

  日期：——

  Pt(C6F5)3}2](X = Cl,Br,I, or C6F5;SC4H8= tetrahydrothiphene)(1)–(4) have been prepared form trans-[PtX2(SC4H8)2] and NBu4[Pt(C6H5)3(OCMe2)](molar ratio 1:2). The SC4H8 ligands act as the single bridge between the central platinum atom and the two terminal ones. Attemps to prepare similar trinuclear complexes with singly bridging halide ligands failed since the reaction between trans-[PtCl2(py)2](py

  类型为[NBu 4 ] 2 [反式-PtX 2 （µ-SC 4 H 8）Pt（C 6 F 5）3 } 2 ]的三核配合物（X = Cl，Br，I或C 6 F 5；已从反式-[PtX 2（SC 4 H 8）2 ]和NBu 4 [Pt（C 6 H 5）3（OCMe ）制备了SC 4 H 8 =四氢噻吩）（1）-（4）2）]（摩尔比为1：2）。SC 4 H 8配体充当中心铂原子和两个末端原子之间的单桥。由于反式-[PtCl 2（py） 2 ]（py =吡啶）和NBu 4 [Pt（C 6 F 5） 3（OCMe 2）]（摩尔比例1：2）不会发生，而反式-[Ptl 2（py） 2 ]或[PtBr 2（cod）]（cod =环辛-1,5-二烯），在相似条件下产生顺式-[Pt（C 6 F 5）2（py）2 ]和[NBu 4 ] 2 [Pt 2（μ-I）2（C 6 F 5）4 ]或[Pt（C 6 F 5）2（鳕鱼）]和[NBu
• DFT studies of the full mechanistic Suzuki–Miyaura reaction: synthesis, structural analysis and cytotoxicity of P,C-chelated palladium(II) and platinum(II) complexes
  作者：Khadijeh Badpa、Seyyed Javad Sabounchei、Leila Hosseinzadeh、Robert W. Gable

  DOI：10.1080/00958972.2020.1836624

  日期：2020.11.16

  Abstract The new Pd/Pt(II) complexes, [MBr2(Ph2PCH2PPh2C(H)C(O)C6H4-m-Br)] (M = Pd (1); M = Pt (2)), with unsymmetrical phosphorus ylide [Ph2PCH2PPh2=C(H)C(O)C6H4Br] (Y) have been synthesized through a simple procedure and were screened in a search for novel antitumor agents. These compounds were characterized by FT-IR, NMR (1H, 13C and 31P) spectroscopic methods and density functional theory methods

  摘要 新的 Pd/Pt(II) 配合物 [MBr2(Ph2PCH2PPh2C(H)C(O)C6H4-m-Br)] (M = Pd (1); M = Pt (2))，具有不对称的磷叶立德 [ Ph2PCH2PPh2=C(H)C(O)C6H4Br] (Y) 已通过简单的程序合成，并在寻找新型抗肿瘤剂时进行了筛选。这些化合物通过 FT-IR、NMR（1H、13C 和 31P）光谱方法和密度泛函理论方法进行表征。通过单晶X射线衍射阐明了1和2的晶体结构。结果表明复合物是P,C-螯合的。此外，在 BP86/def2-SVP 理论水平上对复合物的结构进行了理论研究。使用 EDA 和 ETS-NOCV 分析来分析复合物中金属-配体键的性质。特别是，通过 DFT 研究研究了由 Pd(II) 配合物 1 与 P,C-供体配体催化的 Suzuki-Miyaura 反应的机理途径，其计算结果与实验结果一致。此外，通过
• Synthesis of a series of new platinum organometallic complexes derived from bidentate Schiff-base ligands and their catalytic activity in the hydrosilylation and dehydrosilylation of styrene
  作者：M. Belhadj Lachachi、Tayeb Benabdallah、Pedro M. Aguiar、M. Hadj Youcef、Adrian C. Whitwood、Jason M. Lynam

  DOI：10.1039/c5dt01407g

  日期：——

  of a novel class of platinum complexes containing Schiff bases as O,N-bidentate ligands is described as are the solution and solid state properties of the uncomplexed ligands. The platinum complexes were prepared from [PtBr2(COD)] (COD = 1,5-cyclooctadiene) and N-(2-hydroxy-1-naphthalidene)aniline derivatives in the presence of base (NaOBut). Instead of a substitution reaction to afford cationic species

  描述了包含席夫碱作为O，N-双齿配体的新型铂配合物的合成和性质，以及未配合配体的溶液和固态性质。铂配合物是在碱（NaOBu t）存在下由[PtBr 2（COD）]（COD = 1,5-环辛二烯）和N-（2-羟基-1-萘）苯胺衍生物制备的。）。代替取代反应以提供阳离子种类，席夫碱配体的添加导致两个当量的溴化物形式上的损失以及氢氧化物向配合物的COD配体的添加。建议该反应通过阳离子铂络合物[Pt（N–O）（COD）] Br进行，然后再加水并损失HBr。还报道了一个双核铂络合物的例子，其中两个环辛烯配体通过醚键桥接。评估了铂配合物作为苯乙烯加氢和脱氢甲硅烷基化的催化剂，所得行为与取代基，时间和温度有关。
• Synthesis, Air Stability, Photobleaching, and DFT Modeling of Blue Light Emitting Platinum CCC-N-Heterocyclic Carbene Pincer Complexes
  作者：Xiaofei Zhang、Ashley M. Wright、Nathan J. DeYonker、T. Keith Hollis、Nathan I. Hammer、Charles Edwin Webster、Edward J. Valente

  DOI：10.1021/om200687w

  日期：2012.3.12

  state and the low-lying excited states of complex 1, indicating the low-lying states to be a mixture of metal-to-ligand charge-transfer and ligand-centered transition (MLCT-LC). Somewhat surprisingly, the computed gas-phase geometry of the excited state of complex 1 had a significant distortion, mostly about the Caryl–Pt–Cl angle. These complexes were congeners of materials for organic light emitting diodes

  最近报道的用于合成CCC-双（NHC）夹钳配体的过渡金属配合物的金属化/金属过渡路线已扩展到Pt。合成并表征了2-（1,3-双（N-丁基咪唑-2-亚苯基）亚苯基）（氯）铂（II）（1）及其溴类似物2。X射线晶体结构测定表明配合物1和2在金属周围具有扭曲的正方形平面配置。报告了这些配合物的光物理和热性质，并讨论了它们在空气中的扩展光稳定性。基态和各种低位激发态的密度泛函理论（DFT）和随时间变化的密度泛函理论（TD-DFT）计算显示，Pt 5d轨道与配体π*轨道既混合又混合于基态配合物1的低位激发态，表明低位态是金属到配体电荷转移和配体中心跃迁（MLCT-LC）的混合物。出乎意料的是，计算出的配合物1的激发态气相几何形状具有明显的畸变，主要是关于C芳基–Pt–Cl角。这些络合物是有机发光二极管（OLED）的材料的同类物。
• Halogen Oxidation and Halogen Photoelimination Chemistry of a Platinum–Rhodium Heterobimetallic Core
  作者：Timothy R. Cook、Brian D. McCarthy、Daniel A. Lutterman、Daniel G. Nocera

  DOI：10.1021/ic300004x

  日期：2012.5.7

  The heterobimetallic complexes, PtRh(tfepma)2(CNtBu)X3 (X = Cl, Br), are assembled by the treatment of Pt(cod)X2 (cod =1,5-cyclooctadiene) with Rh(cod)X}2, in the presence of tert-butylisonitrile (CNtBu) and tfepma (tfepma = bis(trifluoroethoxyl)phosphinomethylamine). The neutral complexes contain Pt–Rh single bonds with metal–metal separations of 2.6360(3) and 2.6503(7) Å between the square planar

  双核配合物，PtRh（tfepma）2（CN吨丁基）X 3（X =氯，溴），由铂（COD）X的治疗组装2（COD = 1,5-环辛二烯）与的Rh（COD } X} 2，在叔丁基异腈（CN t Bu）和tfepma（tfepma =双（三氟乙氧基）膦基甲胺）的存在下。中性络合物包含Pt–Rh单键，Cl和Br络合物的方形平面Pt和八面体Rh中心之间的金属–金属间距分别为2.6360（3）和2.6503（7）Å。用合适的卤化物源（PhICl 2或Br）氧化XPt I Rh II X 2核2）提供了PtRh（tfepma）2（CN t Bu）X 5，它保留了Pt-Rh键。对于氯化物系统，初始氧化产物将经铂结合的氯化物定向为子午线几何形状，然后通过戊烷溶液缓慢转化为面部排列，这已通过X射线晶体分析证实。所述的照射聚体-或FAC -Cl 3的Pt III铑II氯2分异构体与在烯烃的存在下可见光促进减