tetrachlorobis(tetrahydrofuran)titanium(IV) | 31011-57-1

• 物质功能分类: 有机原料 - 有机金属类化合物 - 有机钛
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧唑烯
• 英文名称: tetrachlorobis(tetrahydrofuran)titanium(IV)
• 英文别名: TiCl4(THF)2；TiCl4(tetrahydrofuran)2；TiCl₄*2THF；(THF)₂TiCl₄；oxolane;tetrachlorotitanium
• CAS: 31011-57-1
• 化学式: C₈H₁₆Cl₄O₂Ti
• 分子量: 333.906
• InChiKey: LXWBMENBONGPSB-UHFFFAOYSA-J

物化性质

• 熔点：
  126-128 °C(lit.)
• 闪点：
  1 °F
• 稳定性/保质期：

  如果按照规格使用和储存，则不会分解，没有已知危险反应。应避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  4.35
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• TSCA：
  No
• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R14
• WGK Germany：
  3
• 包装等级：
  II
• 危险品运输编号：
  UN 2925 4.1/PG 2
• 储存条件：
  请将贮藏器密封保存，并存放在阴凉干燥处。同时确保工作环境有良好的通风或排气设施。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Titanium(IV) chloride tetrahydrofuran complex
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 31011-57-1
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
Classification according to Regulation (EC) No 1272/2008
Flammable solids (Category 1), H228
Skin corrosion (Category 1B), H314
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
C Corrosive R14, R34, R37
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
H228 Flammable solid.
H314 Causes severe skin burns and eye damage.
Precautionary statement(s)
P210 Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P280 Wear protective gloves/ protective clothing/ eye protection/ face
protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P310 Immediately call a POISON CENTER or doctor/ physician.
Supplemental Hazard information (EU)
EUH014 Reacts violently with water.
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Chemical characterization : Natural product
Synonyms : Tetrachlorobis(tetrahydrofuran)titanium
Formula : C8H16Cl4O2Ti
Molecular Weight : 333,89 g/mol
CAS-No. : 31011-57-1
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
Titanium tetrachloride tetrahydrofuran complex
CAS-No. 31011-57-1 Flam. Sol. 1; Skin Corr. 1B; <= 100 %
H228, H314, EUH014
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
Titanium tetrachloride tetrahydrofuran complex
CAS-No. 31011-57-1 C, R14 - R34 - R37 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Take off contaminated clothing and shoes immediately. Wash off with soap and plenty of water. Consult a
physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
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
Dry powder
Special hazards arising from the substance or mixture
Hydrogen chloride gas, Hydrogen fluoride, Titanium/titanium 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
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Remove all sources of ignition. Evacuate personnel to safe areas. Avoid breathing
dust.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Contain spillage, and then collect with an electrically protected vacuum cleaner or
by wet-brushing and place in container for disposal according to local regulations (see section 13). Do
not flush with water. 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
Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Keep away from sources of ignition
- No smoking.Take measures to prevent the build up of electrostatic charge.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Never allow product to get in contact with water during storage.
Recommended storage temperature: 2 - 8 °C
Air sensitive. Reacts violently with water.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Face shield and safety glasses 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.
Full contact
Material: Nitrile rubber
Minimum layer thickness: 0,11 mm
Break through time: 480 min
Material tested:Dermatril® (KCL 740 / Z677272, Size M)
Splash contact
Material: Nitrile rubber
Minimum layer thickness: 0,11 mm
Break through time: 480 min
Material tested:Dermatril® (KCL 740 / Z677272, Size M)
data source: KCL GmbH, D-36124 Eichenzell, phone [phone], test method: EN374
If used in solution, or mixed with other substances, and under conditions which differ from EN 374,
contact the supplier of the CE approved gloves. This recommendation is advisory only and must
be evaluated by an industrial hygienist and safety officer familiar with the specific situation of
anticipated use by our customers. It should not be construed as offering an approval for any
specific use scenario.
Body Protection
Complete suit protecting against chemicals, Flame retardant antistatic protective clothing, The type
of protective equipment must be selected according to the concentration and amount of the
dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: powder
Colour: yellow
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 126 - 128 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point -17 °C - closed cup
h) Evapouration rate no data available
i) Flammability (solid, gas) The substance or mixture is a flammable solid with the category 1.
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) Auto-ignition 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
Stable under recommended storage conditions.
Possibility of hazardous reactions
Reacts violently with water.
Conditions to avoid
Heat, flames and sparks. Extremes of temperature and direct sunlight. Exposure to moisture.
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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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 sensitisation
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
Additional Information
RTECS: Not available
Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
skin., Cough, Shortness of breath, Headache, Nausea

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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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
as this material is highly flammable. 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: 2925 IMDG: 2925 IATA: 2925
UN proper shipping name
ADR/RID: FLAMMABLE SOLID, CORROSIVE, ORGANIC, N.O.S. (Titanium tetrachloride
tetrahydrofuran complex)
IMDG: FLAMMABLE SOLID, CORROSIVE, ORGANIC, N.O.S. (Titanium tetrachloride
tetrahydrofuran complex)
IATA: Flammable solid, corrosive, organic, n.o.s. (Titanium tetrachloride tetrahydrofuran complex)
Transport hazard class(es)
ADR/RID: 4.1 (8) IMDG: 4.1 (8) IATA: 4.1 (8)
Packaging group
ADR/RID: II IMDG: II IATA: II
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
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

强路易斯酸四氯二(四氢呋喃)合钛(IV)是一种配位化合物，可简写为TiCl₄(THF)₂，其中THF代表四氢呋喃。它是一种强大的路易斯酸。

该化合物与镁在四氢呋喃中于氩气保护下反应，可以得到[Ti(MgCl₂)(THF)]₂。在氮气环境中直接与镁反应，则生成TiN(MgCl₂)(THF)，进一步与碘作用，经由中间体ITiN(MgCl₂)，形成Ti=N(MgCl)。氯化亚锡也可将其还原为TiCl₃(THF)₃和绿色的[TiCl₂(THF)₄][SnCl₅(THF)]：

2 TiCl₄(THF)₂ + SnCl₂ → [trans-TiCl₂(THF)₄][SnCl₅(THF)] + TiCl₃(THF)₃

四氯二(四氢呋喃)合钛(IV)可用作合成有机钛化合物的Ti⁴⁺来源。在THF中，它能被萘钾还原生成含五磷唑的钛阴离子[Ti(P₅)₂]²⁻中间体，随后加入白磷进行配体置换，制得相应的钛阴离子化合物。此外，该化合物还可用于金属有机框架材料的后处理（如金属交换）。

四氯二(四氢呋喃)合钛(IV)可通过将四氯化钛与四氢呋喃在正己烷或二氯甲烷中反应合成：

TiCl₄ + 2 THF → TiCl₄(THF)₂

由于此反应剧烈放热，一般不在无溶剂条件下进行。

反应信息

• 作为反应物：
  描述：

  tetrachlorobis(tetrahydrofuran)titanium(IV) 以 not given 为溶剂， 以71%的产率得到tetrakis(diethylamido)titanium(IV)
  参考文献：
  名称：

  Naiini; Ringrose; Su, Inorganic Chemistry, 1993, vol. 32, # 7, p. 1290 - 1296

  摘要：

  DOI：
• 作为产物：
  描述：

  四氯化钛 在 四氢呋喃 作用下， 以 四氯化碳 为溶剂， 生成 tetrachlorobis(tetrahydrofuran)titanium(IV)
  参考文献：
  名称：

  Kuz'min, A. I.; Kuznetsov, S. I., Koordinatsionnaya Khimiya, 1982, vol. 8, p. 81 - 88

  摘要：

  DOI：
• 作为试剂：
  描述：

  1,2-二氢-2-氧代-6-(三氟甲基)-3-吡啶基-N-苯甲酰胺 在 tetrachlorobis(tetrahydrofuran)titanium(IV) 、 草酰氯 、 二甲基亚砜 、 三乙胺 、 锌 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 15.0h， 生成 Methyl 3-methyl-5-{1-[3-methyl-4-methoxy-5-(methoxycarbonyl)phenyl]-4-(ethoxycarbonylamino)but-1-enyl}-2-methoxybenzoate
  参考文献：
  名称：

  在非核苷类逆转录酶抑制剂的烯基二芳基甲烷系列中，芳环的间位和烯基链末端的结构变异的生物学效应。

  摘要：

  为了阐明在烯基二芳基甲烷（ADAM）系列非核苷类逆转录酶抑制剂中的一系列结构活性关系，在两个位置进行了许多修饰：（1）两个芳环的间位和（ 2）烯基链的末端。合成了42种新的ADAM，并评估了它们在CEM-SS细胞培养中对HIV-1（RF）的细胞病变作用的抑制作用以及对HIV-1逆转录酶的抑制作用。发现芳族取代基的大小会影响抗HIV活性，Cl，CH（3）和Br取代基具有最佳活性，而较小（H和F）或较大（I和CF（3）则具有减弱的活性。 ））取代基。还发现烯基链末端的取代基会影响抗病毒活性，具有与甲基或乙基酯基团相关的最大活性，并且由于被高级酯，酰胺，硫化物，亚砜，砜，砜，酯，缩醛，酮，氨基甲酸酯，脲和硫脲取代而导致的活性降低。十二个新的ADAM显示出亚微摩尔EC（50）值，可抑制CEM-SS细胞中HIV-1（RF）的细胞病变作用。将选定的ADAM 19和21与先前发布的ADAM 15和17的

  DOI：

  10.1021/jm010212m

文献信息

• Highly efficient and chemoselective trimethylsilylation of alcohols and phenols with hexamethyldisilazane (HMDS) catalyzed by reusable electron-deficient [TiIV(salophen)(OTf)2]
  作者：Maryam Yadegari、Majid Moghadam、Shahram Tangestaninejad、Valiollah Mirkhani、Iraj Mohammadpoor-Baltork

  DOI：10.1016/j.poly.2011.09.023

  日期：2012.1

  highly efficient trimethylsilylation of alcohols and phenols with hexamethyldisilazane (HMDS) catalyzed by high-valent [TiIV(salophen)(OTf)2] is reported. Under these conditions, primary, secondary and tertiary alcohols as well as phenols were silylated in short reaction times and high yields. It is noteworthy that this method can be used for chemoselective silylation of primary alcohols in the presence

  在当前的工作中，报道了由高价[Ti IV（salophen）（OTf）2 ]催化的醇和酚与六甲基二硅氮烷（HMDS）的高效三甲基甲硅烷基化。在这些条件下，伯，仲和叔醇以及苯酚在较短的反应时间和高收率下被甲硅烷基化。值得注意的是，该方法可用于在仲，叔醇和酚存在下伯醇的化学选择性甲硅烷基化。将该催化剂重复使用几次，而不会损失其催化活性。
• New Group 4 Organometallic and Imido Compounds of Diamide-Diamine and Related Dianionic O₂N₂-Donor Ligands
  作者：Michael E. G. Skinner、Thierry Toupance、David A. Cowhig、Ben R. Tyrrell、Philip Mountford

  DOI：10.1021/om0506365

  日期：2005.11.1

  (1 or 2 equiv) with Ti(NMe2)4 gave Ti(O2NN‘)2, which reacted with TiCl4(THF)2 to form TiCl2(O2NN‘). Reaction of H2O2NN‘ with Zr(CH2SiMe3)2Cl2(Et2O)2, Zr(NMe2)4, or Zr(CH2SiMe3)4 gave ZrX2(O2NN‘) (X = Cl, NMe2, or CH2SiMe3 (27)). Reaction of 27 with BArF3 in the presence of THF formed [Zr(CH2SiMe3)(THF)(O2NN‘)]+, but in the absence of a Lewis base the μ-alkoxide-bridged dimer [Zr2(CH2SiMe3)2(O2NN‘)2]2+

  报道了由四齿二酰胺-二胺配体N 2 NN'支撑的新的第4组化合物（N 2 NN'=（2-C 5 H 4 N）CH 2 N（CH 2 CH 2 NSiMe 3）2）以及一些比较用新的双（醇盐）-二胺配体O 2 NN'（O 2 NN'=（2-C 5 H 4 N）CH 2 N（CH 2 CMe 2 O）2）进行研究。先前描述的ZrCl 2（N 2 NN'）（1）与2当量的MeLi或PhCH 2 MgCl生成ZrR 2（N 2 NN'）（R = Me（2）或CH 2 Ph（3））。的反应1与1个当量为RCH 2的MgCl，得到单烷基类似物的ZrCl（R）（N 2 NN'）（R = CH 2 Ph（上6）或CH 2森达3（7））。Zr（CH 2 R）4（R = SiMe 3或CMe 3）与H 2 N 2 NN'在C 6 D 6中的反应得到相应的Zr（CH 2 R）2（N 2 NN'），但它们在数小时
• Reactivity of a Titanium Dinitrogen Complex Supported by Guanidinate Ligands:  Investigation of Solution Behavior and a Novel Rearrangement of Guanidinate Ligands
  作者：Sarah M. Mullins、Andrew P. Duncan、Robert G. Bergman、John Arnold

  DOI：10.1021/ic010631+

  日期：2001.12.1

  rotation and racemization reactions were observed. Rearrangement of the guanidinate ligand to an asymmetrical bonding mode utilizing the dimethylamino and amide-nitrogen atoms is observed in the bridging oxo and sulfido derivatives (4 and 5). These compounds are formed by the reactions of 2 with pyridine N-oxide and propylene sulfide, respectively. The ligand rearrangement was observed to be reversible

  钛二氮配合物[[（Me（2）N）C（N（i）Pr）（2）]（2）Ti]（2）（N（2））（2）通过还原二氯化物前体，[（Me（2）N）C（N（i）Pr）（2）]（2）TiCl（2）（1）。二氮配合物与叠氮化苯反应生成钛亚氨基配合物[[Me（2）N）C（N（i）Pr）（2）]（2）TiNPh（3）。使用可变温度和二维NMR技术研究了化合物1-3中胍基配体的流动行为。观察到胍基配体旋转和消旋反应。在桥联的羰基和硫代衍生物（4和5）中，利用二甲基氨基和酰胺氮原子将胍盐配体重排为不对称键合模式。这些化合物分别由2与吡啶N-氧化物和硫化丙烯的反应形成。对于桥连的硫基络合物5，观察到配体重排是可逆的。该化合物的结构对温度和溶剂敏感。讨论了化合物1-5的固态和溶液结构。
• Darstellung und Struktur neuer Calix[4]aren-Titan(IV)-Imidokomplexe
  作者：U. Radius、A. Friedrich

  DOI：10.1002/(sici)1521-3749(199912)625:12<2154::aid-zaac2154>3.0.co;2-y

  日期：1999.12

  Ausgehend von [Cax(OMe)2O2TiCl2] (1) und den Lithiumamiden LiNHtBu und LiNHMes (Mes = 2,4,6-Trimethylphenyl) lassen sich die Calix[4]aren-Titan(IV)imidokomplexe [Cax(OMe)2O2Ti(NR)] (2) (R = tBu) und (3) (R = Mes) (Cax = C44H52) in guten Ausbeuten darstellen. Bei diesen Verbindungen handelt es sich um in Losung monomere Komplexe. Von 3 · C7H8 konnte eine Rontgenstrukturanalyse angefertigt werden. Raumgruppe:

  Ausgehend von [Cax(OMe)2O2TiCl2] (1) und den Lithiumamiden LiNHtBu 和 LiNHMes (Mes = 2,4,6-三甲基苯基) lassen sich die Calix[4]aren-Titan(IV)imidokomplexe [Cax(OMe)2O2Ti( NR)] (2) (R = tBu) 和 (3) (R = Mes) (Cax = C44H52) 在guten Ausbeuten darstellen 中。贝迪森 Verbindungen Handelt es sich um in Losung Monore Komplexe。Von 3 · C7H8 konnte eine Rontgenstrukturanalysis angefertigt werden。Raumgruppe: P 1, Gitterkonstanten:
• Di- and trinuclear iron/titanium and iron/zirconium complexes with heterocyclic ligands as catalysts for ethylene polymerization
  作者：Christian Görl、Eva Betthausen、Helmut G. Alt

  DOI：10.1016/j.poly.2016.07.033

  日期：2016.11

  for two different metals. Trinuclear complexes with the combinations Ti/Fe and Zr/Fe, each molecule containing two iron atoms in two 2,6-bis(aryliminoethyl)pyridine units, gave the best ethylene polymerization results. Due to fast ligand exchange reactions, dinuclear iron/titanium complexes could not be isolated from reactions of mono(phenoxyimine) titanium complexes and the coupled bis(chelate) ligand

  摘要聚烯烃树脂的性能很大程度上取决于其分子量，侧链支链的数量和分子量分布。仅在一个反应​​步骤中获得这种定制产物的一种方法是应用具有不同活性位点的不对称多核催化剂。由于每个活性位点都在产生自己的聚合物，因此产生了“分子共混”。为了达到这个目的，已经合成并表征了铁，钛和锆的各种单，双和三核络合物，其中包含2，6-双（芳基乙基）吡啶和苯氧基亚胺。碘化功能化的反应2 通过Sonogashira交叉偶联反应与炔烃官能化的苯氧基亚胺化合物形成的6-双（芳基-乙基）吡啶衍生物可生成可为两种不同金属提供配位点的配体前体。具有Ti / Fe和Zr / Fe组合的三核络合物（每个分子在两个2，6-双（芳基乙基）吡啶单元中包含两个铁原子）提供了最佳的乙烯聚合结果。由于快速的配体交换反应，不能从单（苯氧基亚胺）钛配合物和偶联的双（螯合物）配体前体的反应中分离出双核铁/钛配合物。由于金属中心在不同的聚合温度下表现出最佳性能，因此成分（因此，