(4R,5R)-(-)-2,2-二甲基-ALPHA,ALPHA,ALPHA’,ALPHA’-四(1-萘基)-1,3-二恶烷-4,5-二甲醇

(4R,5R)-(-)-2,2-二甲基-ALPHA,ALPHA,ALPHA’,ALPHA’-四(1-萘基)-1,3-二恶烷-4,5-二甲醇 基本信息
CAS号 137536-94-8 分子式 C47H38O4
分子量 666.80200 精确质量  666.27700
PSA  58.92000 LogP  9.99150

基本信息 展开↓

CAS号:
137536-94-8
3D弹球模型:
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分子式:
C47H38O4
分子量:
666.80200
中文名称:
(4R,5R)-(-)-2,2-二甲基-ALPHA,ALPHA,ALPHA’,ALPHA’-四(1-萘基)-1,3-二恶烷-4,5-二甲醇
英文名称:
[(4R,5R)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol
中文别名:
(4R,5R)-(-)-2,2-二甲基-ALPHA,ALPHA,ALPHA’,ALPHA’-四(1-萘基)-1,3-二恶烷-4,5-二甲醇;
(4R,5R)-(-)-2,2-二甲基-alpha,alpha,alpha',alpha'-四(1-萘基)-1,3-二恶烷-4,5-二甲醇
英文别名:
[(4R,5R)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol;
(4R,5R)-(-)-2,2-DIMETHYL-ALPHA,ALPHA,ALPHA',ALPHA'-TETRA(1-NAPHTHYL)-1,3-DIOXOLANE-4,5-DIMETHANOL;
(4R,5R)-(-)-2,2-DIMETHYL-A,A,A',A'-TETRA(1-NAPHTHYL)-1,3-DIOXOLANE-4,5-DIMETHANOL;
(4S-TRANS)-2,2-DIMETHYL-ALPHA,ALPHA,ALPHA',ALPHA'-TETRA(1-NAPHTHYL)-1,3-DIOXOLANE-4,5-DIMETHANOL;
(R,R)-1-NPH-TADDOL;
(4R-trans)-2,2-dimethyl-A,A,A',A'-tetra(1-naphthy;
(4R,5R)-(-)-2,2-Dimethyl-alpha,alpha,alpha',alpha'-tetra(1-naphthyl)-1,3-dioxolane-4,5-dimethanol,min.97%(R,R)-1-Nph-TADDOL;
(4R,5R)-(-)-2,2-DIMETHYL-A,A,A'',A''-TETRA(1-NAPHTHYL)-1,3-DIOXOLANE-4,5-DIMETHANOL (R,R)-1-NPH-TADDOL;
2,2-dimethyltetra(1-naphthyl)-1,3-dioxolane-4,5-dimethanol
精确分子量/精确质量:
666.27700
极性分子表面积/PSA:
58.92000
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。
InChI:
The Key: WTZVNZRNIOJACO-NDOUMJCMSA-N

物化性质展开↓

熔点:
200ºC (dec.)(lit.)
存储条件/存储方法:

 

 密闭于阴凉干燥环境中

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):200

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:
36/37/38
安全说明:
26-36/37/39
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:

毒理性展开↓

生态数据:

 

通常对水是不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓


Section 1: Product Identification
   (4R,5R)-(-)-2,2-Dimethyl-alpha,alpha,alpha',alpha'-tetra(1-naphthyl)-1,3-dioxolane-4,5-dimethanol, min. 97%
   Chemical Name:
   (R,R)-1-Nph-TADDOL
   CAS Registry Number:       137536-94-8    
   Formula:       C47H38O4    
   EINECS Number:       none    
   Chemical Family:       organic alcohol    
   Synonym:       [5-(Hydroxy-di-naphthalen-1-yl-methyl)-2,2-dimethyl-[1,3]dioxolan-4-yl]-di-naphthalen-1-yl-methanol    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       137536-94-8       100%       no data       no data    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin and eyes. Dust is irritating to respiratory tract.May be harmful if swallowed.    
   Primary Routes of Exposure:       Ingestion ,inhalation of dust, skin, eyes    
   Eye Contact:       Causes slight to mild 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:       No information available on the physiological effects of ingestion.    
   Acute Health Affects:       Irritating to skin, eyes and respiratory tract.    
   Chronic Health Affects:       No information available on the 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 immediately with water. Remove contaminated clothing if necessary. Seek medical
   Skin Exposure:
   assistance if 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:       not applicable    
   Autoignition Temperature:       none    
   Explosion Limits:       none    
   Extinguishing Medium:       carbon dioxide, dry powder or foam    
   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 organic fumes, carbon monoxide and carbon dioxide.    
   Decomposion Products:
   Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

SECTION 6: Accidental Release Measures
   Spill and Leak Procedures:       Small spills can be mixed with vermiculite or sodium carbonate and swept up.    

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

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. Consult with glove manufacturer to determine the proper type of glove.    
   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 powder    
   Molecular Weight:       666.82    
   Melting Point:       200°(dec)    
   Boiling Point:       no data    
   Vapor Pressure:       no data    
   Specific Gravity:       no data    
   Odor:       none    
   Solubility in Water:       soluble    

SECTION 10: Stability and Reactivity
   Stability:       air and moisture stable solid    
   Hazardous Polymerization:       no hazardous polymerization    
   Conditions to Avoid:       none    
   Incompatibility:       oxidizing agents and halogens    
   Decomposition Products:       carbon monoxide, carbon dioxide and organic fumes    

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:207.08

2、  摩尔体积(m3/mol):525.1

3、  等张比容(90.2K):1455.5

4、  表面张力(dyne/cm):59.0

5、  极化率10-24cm3):82.09

计算化学数据


1.疏水参数计算参考值(XlogP):9.8

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积58.9

7.重原子数量:51

8.表面电荷:0

9.复杂度:1160

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:2

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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