1-二苯基膦基-1′-(二叔丁基膦基)二茂铁 | 95408-38-1

• 物质功能分类: 有机原料 - 有机金属类化合物 - 有机铁
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-二苯基膦基-1′-(二叔丁基膦基)二茂铁
• 中文别名: 1-二苯基膦基-1'-(二叔丁基膦基)二茂铁；1-二苯基膦基-1-(二叔丁基膦基)二茂铁
• 英文名称: 1-diphenylphosphino-1'-(di-tert-butylphosphino)ferrocene
• 英文别名: 1-diphenylphosphino-1′-(di-tert-butylphosphino)ferrocene；dppdtbpf；1-(Diphenylphosphino)-1'-(di-t-butylphosphino)ferrocene；cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-2,4-dien-1-yl)phosphane;iron(2+)
• CAS: 95408-38-1
• 化学式: C₃₀H₃₆FeP₂
• 分子量: 514.41
• InChiKey: KVXWCDXJSYVISP-UHFFFAOYSA-N

物化性质

• 熔点：
  75-79 °C(lit.)
• 稳定性/保质期：
  在常温常压下稳定，应避免接触强氧化剂。

计算性质

• 辛醇/水分配系数(LogP)：
  7.27
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• TSCA：
  No
• 安全说明：
  S26,S37
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 储存条件：
  保持贮藏器密封，并将其放入一个紧密的容器中。储存在阴凉、干燥的地方。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
: 1-Diphenylphosphino-1′-(di-tert-
Product name
butylphosphino)ferrocene
CAS-No. : 95408-38-1
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
Caution - substance not yet tested completely.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C30H36FeP2
Molecular Weight : 514,40 g/mol

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Section 4. FIRST AID MEASURES
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, Oxides of phosphorus, Iron oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapors, mist or gas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 75 - 79 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

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Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  1-二苯基膦基-1′-(二叔丁基膦基)二茂铁 在 sulfur 作用下， 以 氯仿 为溶剂， 以70%的产率得到
  参考文献：
  名称：

  含1-二苯基膦-1'-（二叔丁基膦基）二茂铁（dppdtbpf）的化合物的合成，表征和电化学

  摘要：

  铜（I）盐CuX（X = Cl，Br，I，CN，SCN），[Cu（CH 3 CN）4 ] PF 6与1-二苯基膦基-1'-二叔丁基膦基二茂铁（dppdtbpf）的反应在1：在DCM中的1M比率-在室温下，得到单声道的MeOH（50:50 V / V）和具有式的双核化合物[铜2（μ -Cl）2（κ 2 - P，P -dppdtbpf）2 ]（1），[铜2（μ -Br）2（κ 2 - P，P -dppdtbpf）2]（2）[铜2（μ -I）2（κ 2 - P，P -dppdtbpf）2 ]（3），[铜2（μ -CN）2（κ 2 - P，P -dppdtbpf）2 ] （4），[铜2（μ 2 -SCN）2（κ 2 - P，P -dppdtbpf）2 ]（5），和[Cu（上κ2 - P，P- dppdtbpf）（CH 3 CN）2 ] PF 6（6）。反应钯（II）配合物[钯（C 6 H ^ 5

  DOI：

  10.1016/j.jorganchem.2014.09.016
• 作为产物：
  描述：

  1'-(di-tert-butylphosphino)-1-(diphenylphosphino)ferrocene-borane 在 三乙烯二胺 作用下， 以 甲苯 为溶剂， 生成 1-二苯基膦基-1′-(二叔丁基膦基)二茂铁
  参考文献：
  名称：

  比较不对称的dppf型配体及其半同源的配体

  摘要：

  两个系列的不对称二茂铁二膦，即dppf型配体R 2 PfcPPh 2（作为BH 3加合物保护； fc =二茂铁-1,1'-二基）和它们的半同源对应物R 2 PfcCH 2 PPh 2（均在制备了具有不同PR 2基团（R =环己基，异丙基和叔丁基）的游离的BH 3保护形式），并将其进一步转化为相应的膦硒化物R 2 P（Se）fcP（Se）Ph 2和R 2 P（Se）fcCH 2 P（Se）Ph 2，然后通过1 J SeP耦合常数评估这些二膦的电子性质。当与[反应的PdCl 2（MeCN中）2 ]或[的PdCl 2（COD）]（COD =环辛-1,5-二烯），则DPPF基型配体只得到螯合络合物[的PdCl 2（R 2 PfcPPh 2 - κ 2 P，P '）]，而更加灵活，同源配体产生的混合物主要含有类似的螯合络合物[的PdCl 2（R 2 PfcCH 2 PPH 2 -κ 2 P，P '）]和P，P

  DOI：

  10.1016/j.jorganchem.2018.01.009
• 作为试剂：
  描述：

  甲醇 、 反-3-辛烯 、 一氧化碳 在 甲烷磺酸 、 1-二苯基膦基-1′-(二叔丁基膦基)二茂铁 、 palladium diacetate 作用下， 80.0 ℃ 、3.0 MPa 条件下， 反应 16.0h， 生成 壬酸甲酯 、 methyl 2-methyloctanoate
  参考文献：
  名称：

  致力于开发高效稳定的中链烯烃甲氧基羰基钯催化剂

  摘要：

  甲氧羰基化为精细和重工业中使用的有价值的酯产物提供了一步合成方法。但是，一般而言，长链烯烃的反应速率较差，这使得工业实施在经济上不可行。在达到合适的速率的情况下，所需的试剂是昂贵的，此外，催化剂配合物在升高的温度下容易分解。本文介绍了使用另一种配体结构基序，将末端和内部中链烯烃有效地进行甲氧基羰基化反应，以生成相应的酯。使用由基于二茂铁骨架，Pd（OAc）2和甲烷磺酸的不对称二膦配体原位生成的催化剂配合物可获得可观的结果。

  DOI：

  10.1007/s13738-015-0750-5

文献信息

• Late Transition Metal Compounds with 1,1′‐Bis(phosphino)ferrocene Ligands
  作者：Sage F. Hartlaub、Nicole K. Lauricella、Catherine N. Ryczek、Aliza G. Furneaux、Jon D. Melton、Nicholas A. Piro、W. S. Kassel、Chip Nataro

  DOI：10.1002/ejic.201601099

  日期：2017.1.10

  dppdtbpf) with [N(p-C6H4Br)3][B(C6F5)4] results in loss of a chloride forming [Au2(μ-Cl)(PP)][B(C6F5)4]. The structures of [(AuCl)2(dtbpf)] and [Au2(μ-Cl)(dtbpf)][B(C6F5)4] have been determined and [Au2(μ-Cl)(dtbpf)]+ displays a weak Au-Au interaction that is not present in [(AuCl)2(dtbpf)]. The oxidative electrochemistry of [Au2(μ-Cl)(PP)]+ displays two reversible waves, the first occuring at potentials

  报道了几种具有 1,1ʹ-双（膦基）二茂铁配体的新型锌化合物及其膦硫属化物衍生物的合成。[Zn(dppdtbpf)Cl2] (dppdtbpf = 1-diphenylphosphino-1ʹ-二叔丁基膦二茂铁)、[Zn(dippfO2)Cl2] (dippf = 1,1ʹ-bis(di-iso-丙基膦基）二茂铁）、[Zn(dtbpfO2)Cl2]（dtbpf = 1,1ʹ-双（二叔丁基膦基）二茂铁）和 [Zn(dppdtbSf)Cl2]。检查了锌化合物的氧化电化学，通常会引起不可逆的氧化。[(AuCl)2(PP)] (PP = 1,1ʹ-双(二苯基膦)二茂铁 (dppf)、dtbpf 或 dppdtbpf) 与 [N(p-C6H4Br)3][B(C6F5)4] 的反应结果失去氯化物形成 [Au2(μ-Cl)(PP)][B(C6F5)4]。[(AuCl)2(dtbpf)] 和 [Au2(μ
• Synthesis, Characterization, and Electrochemistry of Compounds Containing 1-Diphenylphosphino-1′-(di-<i>tert</i>-butylphosphino)ferrocene (dppdtbpf)
  作者：Sarah L. Kahn、Meghan K. Breheney、Sarah L. Martinak、Stephanie M. Fosbenner、Ashley R. Seibert、W. Scott Kassel、William G. Dougherty、Chip Nataro

  DOI：10.1021/om800850c

  日期：2009.4.13

  dppdtbpSf), a phosphine selenide (dppSedtbpSef or dppdtbpSef), or both a phosphine sulfide and a phosphine selenide (dppSedtbpSf or dppSdtbpSef). These compounds were characterized by NMR, and the structures of three of the compounds were determined. Two of the structures are of the isomeric compounds, dppSdtbpSef and dppSedtbpSf, in which the sulfur and selenium atoms are switched between the two different

  1-二叔丁基膦基-1'-二苯基膦基二茂铁（dppdtbpf）的阳极电化学反应是在二氯甲烷中以六氟磷酸四丁铵为载体的。氧化后的化学反应使电化学复杂化。制备并表征了三种新的dppdtbpf过渡金属配合物（[NiCl 2（dppdtbpf）]，[PtCl 2（dppdtbpf）]和[Au 2 Cl 2（dppdtbpf）]。三种新化合物和一种先前制备的化合物（[PdCl 2（dppdtbpf）]）。此外，dppdtbpf与硫和/或硒的反应产生了一系列化合物，其中包含硫化膦（dppSdtbpSf或dppdtbpSf），硒化膦（dppSedtbpSef或dppdtbpSef）或磷化硫和bpSdsdfSdSdf ）。通过NMR对这些化合物进行表征，并且确定了三种化合物的结构。异构化合物的两个结构是dppSdtbpSef和dppSedtbpSf，其中硫和硒原子在两个不同的膦基之间转换。在二氯甲烷中检查了
• Palladium(II) and Platinum(II) Compounds of 1,1′-Bis(phosphino)metallocene (M = Fe, Ru) Ligands with Metal–Metal Interactions
  作者：Kathryn M. Gramigna、Jeremy V. Oria、Chelsea L. Mandell、Margaret A. Tiedemann、William G. Dougherty、Nicholas A. Piro、W. Scott Kassel、Benny C. Chan、Paula L. Diaconescu、Chip Nataro

  DOI：10.1021/om400494t

  日期：2013.10.28

  tert-butyl groups is essential, as similar reactions with [Pd(PP)Cl2] (PP = other 1,1′-bis(phosphino)ferrocene ligands) results in the formation of [Pd(PP)(μ-Cl)]22+. The analogous platinum compounds have also been investigated and appear to behave in a similar manner. Similar compounds of the type [M′(PP)(PR3)]2+ (M′ = Pd, Pt, R = Ph, Me) have been prepared, and a metal–metal interaction has also been

  [Pd（dtbpf）Cl 2 ]（dtbpf = 1,1'-双（二叔丁基膦基）二茂铁）与化学氧化剂的反应出乎意料地导致了[Pd（dtbpf）Cl] +的形成。进一步的研究发现，可以使用多种试剂从[Pd（dtbpf）Cl 2 ]中提取氯离子配体，以生成[Pd（dtbpf）Cl] +。固态结构表明形成了Fe-Pd相互作用。庞大的叔丁基基团的存在是必不可少的，因为与[Pd（PP）Cl 2 ]（PP =其他1,1'-双（膦基）二茂铁配体）的相似反应会导致[Pd（PP） （μ-Cl）] 2 2+。还研究了类似的铂化合物，它们似乎以相似的方式起作用。制备了类似的[M'（PP）（PR 3）] 2+类型的化合物（M'= Pd，Pt，R = Ph，Me），并且还观察到金属之间的相互作用。立体效应和电子效应决定了这些化合物的形成。获得了其中8种化合物的X射线晶体结构，并将其用作金属与金属相互作用的计算分析的基
• Formation of new larger ring cyclic triphosphenium ions in solution – A 31P NMR study
  作者：Rachel Bashforth、Alice J. Boyall、Keith B. Dillon、Philippa K. Monks、Jennifer C. Potts

  DOI：10.1016/j.ica.2011.06.044

  日期：2011.10

  we have shown that several diphosphanes will form larger (7- or 8-membered ring) cyclic triphosphenium ions (CTIs) in solution by reaction with PX 3 (X = Cl, Br or I), sometimes in the presence of SnCl 2 or SnBr 2 . We have also formed new CTIs from two ferrocene derivatives. The ions are readily identifiable by 31 P NMR solution-state spectroscopy, having large 1 J P–P values between the middle ‘bare’

  摘要在先前工作的显着扩展中，我们显示了几种二膦烷与PX 3（X = Cl，Br或I）反应，会在溶液中形成较大的（7或8元环）环状三tri离子（CTI），有时在SnCl 2或SnBr 2的存在下。我们还从两种二茂铁衍生物形成了新的CTI。离子很容易通过31 P NMR固溶态光谱法识别，在中间的“裸露”磷原子PA和外部磷原子PB（以及外部基团不等价的PC）之间具有较大的JP-P值。此外，还提供了一些已知CTI的数据，但具有不同的抗衡离子。三个新的CTI已成功质子化，两个同时被AlCl 3 / t BuCl和三氟甲磺酸质子化，一个仅通过三氟甲磺酸途径质子化。
• Transition-metal complexes of group 12 with 1,1′-bis(phosphanyl)ferrocene ligands
  作者：Karan Chaudhary、Manoj Trivedi、Dhanraj T. Masram、Nigam P. Rath

  DOI：10.1107/s2053229621004162

  日期：2021.5.1

  The syntheses of four new cadmium and zinc complexes with 1,1′‐bis(phosphanyl)ferrocene ligands and their phosphine chalcogenide derivatives are reported. The complexes were characterized by elemental analyses and IR, 1H NMR, 31P NMR and electronic absorption spectroscopy. The crystal structures of dichlorido[1‐diphenylphosphinoyl‐1′‐(di‐tert‐butylphosphanyl)ferrocene‐κ2O,P]cadmium(II), [CdCl2(C1

  报道了四种具有1,1'-双（膦酰基）二茂铁配体的新型镉和锌配合物及其膦硫族化物衍生物的合成。通过元素分析和IR，1 H NMR，31 P NMR和电子吸收光谱对络合物进行表征。dichlorido的晶体结构[1-diphenylphosphinoyl -1' - （二-叔-butylphosphanyl）二茂铁- κ 2 ö，P ]镉（II），[氯化镉2 （C 17 ħ 14 OP）（C 13 H ^ 22 P ）的Fe}]或氯化镉2（κ 2 P，ø -dppOdtbpf）（1），双[μ-（叔丁基）（1'- diphenylphosphinoylferrocen -1-基）次膦酸根-κ 3 ö，Ö '：ø '']双[chloridozinc（II）]，[锌2 （C 9 ħ 13 Ò 2 P）（C 17 H ^ 14 OP）的Fe} 2氯2 ]或[ZnOCl κ 2 ö，ø '-Ph 2