2,3,5-三-O-苄基-D-阿拉伯呋喃糖-1-(4-硝基苯甲酸酯)

2,3,5-三-O-苄基-D-阿拉伯呋喃糖-1-(4-硝基苯甲酸酯) 基本信息
CAS号 52522-49-3 分子式 C33H31NO8
分子量 569.60100 精确质量  569.20500
PSA  109.04000 LogP  6.38730

基本信息 展开↓

CAS号:
52522-49-3
3D弹球模型:
立即前往扯扯看
分子式:
C33H31NO8
分子量:
569.60100
中文名称:
2,3,5-三-O-苄基-D-阿拉伯呋喃糖-1-(4-硝基苯甲酸酯)
英文名称:
2,3,5-tri-O-benzyl-1,0-(4-nitrobenzoyl)-D-arabinofuranose
中文别名:
2,3,5-三-O-苄基-D-阿拉伯呋喃糖-1-(4-硝基苯甲酸酯);
1-对硝基苯甲酸-2,3,5-三苄氧基-D-阿拉伯呋喃糖苷
英文别名:
2,3,5-tri-O-benzyl-1,0-(4-nitrobenzoyl)-D-arabinofuranose;
2,3,5-tri-O-benzyl-1-O-(p-nitrobenzoyl)-D-arabinofuranose;
2,3,5-tri-O-benzyl-1-(4-nitrobenzoyloxy)-D-arabinofuranose;
2,3,5-Tri-O-benzyl-D-arabinofuranose 1-(4-nitrobenzoate);
4-nitrobenzoate 2,3,5-tris-O-benzyl-D-arabinofuranose;
2,3,5-tri-o-benzyl-d-arabinofuranose 1-(4-nitrobenzoate);
1-O-(4-nitrobenzoyl)-2,3,5-tri-O-benzyl-D-arabinofuranose;
2,3,5-TRI-O-BENZYL-D-ARABINOFURANOSE-1
精确分子量/精确质量:
569.20500
极性分子表面积/PSA:
109.04000
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:
MFCD00038477
EINECS:
257-992-5
PubChem:
24859889
BRN:
1303859
InChI:
InChI=1/C33H31NO8/c35-32(27-16-18-28(19-17-27)34(36)37)42-33-31(40-22-26-14-8-3-9-15-26)30(39-21-25-12-6-2-7-13-25)29(41-33)23-38-20-24-10-4-1-5-11-24/h1-19,29-31,33H,20-23H2/t29-,30-,31+,33-/m1/s1

物化性质展开↓

外观与性状:
无气味的灰白色粉末
密度:
1.3g/cm3
熔点:
69-72ºC
沸点:
706.2ºC at 760mmHg
闪点:
246.8ºC
折射率:
1.63
存储条件/存储方法:

密封、在 -20 ºC下保存

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应

        

其它信息:

1.       性状:粉末

2.       密度(g/mL,25ºC):未确定

3.       相对蒸汽密度(g/mL,空气=1): 未确定

4.       熔点(ºC):70-79

5.       沸点(ºC):未确定

6.       沸点(ºC13mm hg):未确定

7.       折射率:未确定

8.       闪点(°F):未确定

9.       比旋光度(ºC):未确定

10.    自燃点或引燃温度(ºC): 未确定

11.    蒸气压(kPa,20ºC):未确定

12.    饱和蒸气压(kPa,60ºC):未确定

13.    燃烧热(KJ/mol):未确定

14.    临界温度(ºC):未确定

15.    临界压力(KPa):未确定

16.    油水(辛醇/水)分配系数的对数值:未确定

17.    爆炸上限(%,V/V):未确定

18.    爆炸下限(%,V/V):未确定

19.    溶解性:未确定

合成路线查看所有的合成路线

  • 37776-25-3

    2,3,5-三-苄基-D-阿拉伯呋喃糖苷

  • +

  • 122-04-3

    氯化对硝基苯甲酰

  • 52522-49-3

    2,3,5-三-O-苄基-D-阿拉伯呋喃糖-1-(4-硝基苯甲酸酯)

毒理性展开↓

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 2 3 5-Tri-O-benzyl-1-O-(4-Nitrobenzoyl)-D-Arabinofuranose 97% Material Safety Data Sheet
Synonym: None
CAS: 52522-49-3
Section 1 - Chemical Product   MSDS Name:2 3 5-Tri-O-benzyl-1-O-(4-Nitrobenzoyl)-D-Arabinofuranose 97% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
52522-49-3 2,3,5-Tri-O-benzyl-1-O-(4-Nitrobenzoyl 97% 257-992-5
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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# 52522-49-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: off-white powder
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 69-72C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C33H31NO8
Molecular Weight: 569.2189

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 52522-49-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3,5-Tri-O-benzyl-1-O-(4-Nitrobenzoyl)-D-Arabinofuranose - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 52522-49-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 52522-49-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 52522-49-3 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↓

计算化学数据


1、   疏水参数计算参考值(XlogP):5.6

2、   氢键供体数量:0

3、   氢键受体数量:8

4、   可旋转化学键数量:13

5、   互变异构体数量:未确定

6、   拓扑分子极性表面积(TPSA):106

7、   重原子数量:42

8、   表面电荷:0

9、   复杂度:809

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:4

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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