(4R,5R)-(-)-2,2-二甲基-alpha,alpha,alpha’,alpha’-四苯基-1,3-二氧戊环-4,5-二甲醇并[1,2-双(二甲氧基)乙烷]二氯化钛(IV)

(4R,5R)-(-)-2,2-二甲基-alpha,alpha,alpha’,alpha’-四苯基-1,3-二氧戊环-4,5-二甲醇并[1,2-双(二甲氧基)乙烷]二氯化钛(IV) 基本信息
CAS号 328123-04-2 分子式 C37H43Cl2NO6Ti
分子量 716.51300 精确质量  715.19500
PSA  79.17000 LogP  8.77208

基本信息 展开↓

CAS号:
328123-04-2
分子式:
C37H43Cl2NO6Ti
分子量:
716.51300
中文名称:
(4R,5R)-(-)-2,2-二甲基-alpha,alpha,alpha’,alpha’-四苯基-1,3-二氧戊环-4,5-二甲醇并[1,2-双(二甲氧基)乙烷]二氯化钛(IV)
英文名称:
acetonitrile,cyclohexa-1,3-dien-1-yl-[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol,dichlorotitanium,1,2-dimethoxyethane
中文别名:
(4R,5R)-(-)-2,2-二甲基-alpha,alpha,alpha’,alpha’-四苯基-1,3-二氧戊环-4,5-二甲醇并[1,2-双(二甲氧基)乙烷]二氯化钛(IV);
(4R,5R)-(-)-2,2-二甲基-ALPHA,ALPHA,ALPHA',ALPHA'-四苯基-1,3-二氧戊环-4,5-二甲醇并[1,2-双(二甲氧基)乙烷]二氯化钛(IV);
(4R,5r)-(-)-2,2-二甲基-alpha,alpha,alpha,alpha-四苯基-1,3-二氧戊环-4,5-d
英文别名:
acetonitrile,cyclohexa-1,3-dien-1-yl-[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol,dichlorotitanium,1,2-dimethoxyethane;
(4R,5R)-(-)-2,2-DIMETHYL-TETRAPHENYL-1,3-DIOXOLANE-4,5-DIMETHANOLATO[1,2-BIS(DIMETHOXY)ETHANE]TITANIUM(IV) DIC;
(4R,5R)-(-)-2,2-Dimethyl-alpha,alpha,alpha',alpha'-tetraphenyl-1,3-dioxolane-4,5-dimethanolato[1,2-bis(dimethoxy)ethane]titanium(IV)dichlorideacetonitrileadduct;
(4R,5R)-(-)-2,2-Dimethyl-alpha,alpha,alpha',alpha'-tetraphenyl-1,3-dioxolane-4,5-dimethanolato(1,2-bis(dimethoxy)ethane)titanium(IV) dichloride acetonitrile addu;
(4R,5R)-(-)-2,2-Dimethyl-alpha,alpha,alpha',alpha'-tetraphenyl-1,3-dioxolane-4,5-dimethanolato[1,2-bis(dimethoxy)ethane]titanium (IV) dichloride;
(4R,5R)-(-)-2,2-Dimethyl-α,α,α',α'-tetraphenyl-1,3-dioxolane-4,5-dimethanolato[1,2-bis(dimethoxy)ethane]titanium(IV) dichloride acetonitrile adduct;
(4R,5R)-(-)-2,2-Dimethyl-a,a,a',a'-tetraphenyl-1,3-dioxolane-4,5-dimethanolato[1,2-bis(dimethoxy)ethane]titanium(IV) dichloride acetonitrile adduct
精确分子量/精确质量:
715.19500
极性分子表面积/PSA:
79.17000
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。

物化性质展开↓

存储条件/存储方法:

 

 密封于阴凉干燥环境中

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:无可用

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

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↓


Section 1: Product Identification
   (4R,5R)-(-)-2,2-Dimethyl-alpha-alpha-alpha'-alpha'-tetraphenyl-1,3-dioxolane-4,5-dimethanolato[1,2-bis(dimeth
   Chemical Name:
   oxy)ethane]titanium (IV) dichloride acetonitrile adduct
   CAS Registry Number:       328123-04-2    
   Formula:       [C31H28O4][C4H10O2]TiCl2.CH3CN    
   EINECS Number:       none    
   Chemical Family:       organometallic complex    
   Synonym:       Tetraphenyl-TADDOL-DME-titaniumdichloride    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       328123-04-2       100%       no data       no data    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin, eyes and respiratory tract. With moisture , may liberate irritating fumes of hydrogen chloride.    
   Primary Routes of Exposure:       Inhalation, skin, eyes    
   Eye Contact:       Dust and vapors cause moderate irritation of the eyes.    
   Skin Contact:       Causes moderate irritation of the skin.    
   Inhalation:       Inhalation causes irritation to the nose, mucous membranes and respiratory tract.    
   Ingestion:       No specific information is available on the physiological effects of ingestion. May be harmful if swallowed.    
   Acute Health Affects:       Exposure to moisture slowly produces hydrochloric acid. Irritating to skin, eyes and respiratory tract.    
   Chronic Health Affects:       No information on long-term chronic effects.    
   NTP:       No    
   IARC:       No    
   OSHA:       No    

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.

SECTION 5: Fire Fighting Measures
   Flash Point:       no data    
   Autoignition Temperature:       none    
   Explosion Limits:       none    
   Extinguishing Medium:       carbon dioxide, dry powder or foam.    
   Fire fighters should be equipped with a NIOSH approved positive pressure self-contained breathing apparatus
   Special Fire Fighting Procedures:
   and full protective clothing.
   Hazardous Combustion and       If involved in a fire this material may emit toxic organic fumes.    
   Decomposion Products:
   Unusual Fire or Explosion Hazards: No unusual fire or explosion hazard.

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

SECTION 7: Handling and Storage
   Keep material in a tightly sealed container. Exposure to the air or moisture will result in degradation of the
   Handling and Storage:
   product. Handle and store material under an inert atmosphere of nitrogen or argon.

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 gloves.    
   Ventilation:       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:       Handle the material in an efficient fume hood.    
   Additional Protection:       No additional protection required.    

SECTION 9: Physical and Chemical Properties
   Color and Form:       white xtl.    
   Molecular Weight:       673.45(714.50)    
   Melting Point:       no data    
   Boiling Point:       no data    
   Vapor Pressure:       no data    
   Specific Gravity:       no data    
   Odor:       none    
   Solubility in Water:       insoluble    

SECTION 10: Stability and Reactivity
   Stability:       air sensitive, moisture sensitive    
   Hazardous Polymerization:       no hazardous polymerization    
   Conditions to Avoid:       none    
   Incompatibility:       strong oxidizing agents    
   Decomposition Products:       carbon monoxide, carbon dioxide, hydrochloric acid, organic vapors, metal oxides    

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    

SECTION 12: Ecological Information
   Ecological Information:       No information available    

SECTION 13: Disposal Considerations
   Disposal:       Dispose of according to federal, state, and local regulations.    

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    

SECTION 15: Regulatory Information
   TSCA:       Not listed in the TSCA inventory.    
   SARA (Title 313):       Title compound not listed.    
   Second Ingredient:       none    


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

计算化学数据


1、   疏水参数计算参考值(XlogP):2.9

2、   氢键供体数量:0

3、   氢键受体数量:2

4、   可旋转化学键数量:1

5、   拓扑分子极性表面积(TPSA):12.5

6、   重原子数量:15

7、   表面电荷:0

8、   复杂度:213

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:2

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

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