双(环戊二烯)氯化钛

双(环戊二烯)氯化钛 基本信息
CAS号 60955-54-6 分子式 C10H10ClTi
分子量 213.50600 精确质量  212.99500
PSA  0.00000 LogP  2.73250

基本信息 展开↓

CAS号:
60955-54-6
3D弹球模型:
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分子式:
C10H10ClTi
分子量:
213.50600
中文名称:
双(环戊二烯)氯化钛
英文名称:
NUGENT'S REAGENT
中文别名:
双(环戊二烯)氯化钛;
双(环戊二烯基)钛(III)酰氯
英文别名:
NUGENT'S REAGENT;
titanocene(III) chloride;
nugent's;
BIS(CYCLOPENTADIENYL)TITANIUM(III) CHLORIDE;
TITANOCENE MONOCHLORIDE
精确分子量/精确质量:
212.99500
极性分子表面积/PSA:
0.00000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD07368650
InChI:
The Key: YRKQHOGTADKDAY-UHFFFAOYSA-M

生产制备方法及用途展开↓

制备方法


通过三氯化钛与环戊二烯基铊反应制备而来 (式1),或者将二氯二茂钛用金属锌在THF溶液中还原也能制备出Nugent试剂 (式2)。

合成制备方法


通过三氯化钛与环戊二烯基铊反应制备而来 (式1)[1],或者将二氯二茂钛用金属锌在THF溶液中还原也能制备出Nugent试剂 (式2)[2]

用途简介


固体Nugent试剂是以氯桥二聚体形式存在的,当遇到给电子溶剂如THF时则会分解为相应的单体,得到松弛的溶剂化钛中心自由基,进而实现环氧化物的单电子还原反应。Nugent试剂能够高效实现甲基呋喃糖苷的脱氧反应,较高产率地得到相应的烯烃产物 (式3)。在天然产物methylenolactocin的立体选择性全合成中,Nugent试剂能够用于实现其关键的分子内环化反应步骤 (式4)。在Nugent试剂诱导下,环氧化物能对活性烯烃发生分子内加成反应,实现环氧化物C-O键的均裂 (式5)。反应形成的δ-羟基酯经水解后即可环化为螺旋内酯。

用途


固体Nugent试剂是以氯桥二聚体形式存在的,当遇到给电子溶剂如THF时则会分解为相应的单体,得到松弛的溶剂化钛中心自由基,进而实现环氧化物的单电子还原反应。

Nugent试剂能够高效实现甲基呋喃糖苷的脱氧反应,较高产率地得到相应的烯烃产物 (式3)[3]

在天然产物methylenolactocin的立体选择性全合成中,Nugent试剂能够用于实现其关键的分子内环化反应步骤 (式4)[4]

在Nugent试剂诱导下,环氧化物能对活性烯烃发生分子内加成反应,实现环氧化物C-O键的均裂 (式5)[5]。反应形成的δ-羟基酯经水解后即可环化为螺旋内酯。

物化性质展开↓

存储条件/存储方法:

密封干燥保存。

稳定性相关:

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:绿色固体

2.       密度(g/mL,25/4℃):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):无可用

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

危险类别码:
34-29
安全说明:
8-45-36/37/39-26
安全标志:
S8:保持容器干燥。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:

毒理性展开↓

生态数据:

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: Bis(cyclopentadienyl)titanium(III) chloride Material Safety Data Sheet
Synonym: Titanocene monochloride; Nugent's reagen
CAS: 60955-54-6
Section 1 - Chemical Product   MSDS Name:Bis(cyclopentadienyl)titanium(III) chloride Material Safety Data Sheet
Synonym:Titanocene monochloride; Nugent's reagen

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
60955-54-6 Bis(cyclopentadienyl)titanium(III) chl unlisted
Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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 immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.

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.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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.

Section 7 - HANDLING and STORAGE
  Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Do not store in direct sunlight. Store in a tightly closed container. Corrosives area. Store protected from light.

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# 60955-54-6: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: green - brown
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 available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: reacts
Specific Gravity/Density:
Molecular Formula: C10H10ClTi
Molecular Weight: 213.52

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Moisture sensitive. Light sensitive.
Conditions to Avoid:
Incompatible materials, light, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide, titanium/titanium oxides.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 60955-54-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Bis(cyclopentadienyl)titanium(III) chloride - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: CORROSIVE SOLID, N.O.S.*
Hazard Class: 8
UN Number: 1759
Packing Group: II
IMO
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing group: II

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, 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# 60955-54-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 60955-54-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 60955-54-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据


1、   摩尔折射率:无可用

2、   摩尔体积(cm3/mol):无可用       

3、   等张比容(90.2K):无可用

4、   表面张力(dyne/cm):无可用

5、   极化率:无可用

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