5-Bromo-4-chloro-3-indolyl-N-acetyl-beta-D-glucosaminide

物化性质

外观与性状：

白色至灰白色粉末

密度：

1.78 g/cm3

熔点：

240 °C(lit.)

沸点：

777.5ºC at 760 mmHg

闪点：

424ºC

存储条件/存储方法：

-20℃ 通风干燥处，密封保存

稳定性相关：

常温常压下稳定

其它信息：

1. 性状：不确定

2. 密度（g/mL,25/4℃）：不确定

3. 相对蒸汽密度（g/mL,空气=1）：不确定

4. 熔点（ºC）：240

5. 沸点（ºC）：不确定

6. 沸点（ºC,21mmHg）：不确定

7. 折射率：不确定

8. 闪点（°F）：不确定

9. 比旋光度（º, C=neat ）：不确定

10. 自燃点或引燃温度（ºC）：不确定

11. 蒸气压（kPa,25ºC）：不确定

12. 饱和蒸气压（kPa,60ºC）：不确定

13. 燃烧热（KJ/mol）：不确定

14. 临界温度（ºC）：不确定

15. 临界压力（KPa）：不确定

16. 油水（辛醇/水）分配系数的对数值：不确定

17. 爆炸上限（%,V/V）：不确定

18. 爆炸下限（%,V/V）：不确定

19. 溶解性：不确定

安全信息

外观与性状：

白色至灰白色粉末

密度：

1.78 g/cm3

熔点：

240 °C(lit.)

沸点：

777.5ºC at 760 mmHg

闪点：

424ºC

存储条件/存储方法：

-20℃ 通风干燥处，密封保存

稳定性相关：

常温常压下稳定

其它信息：

1. 性状：不确定

2. 密度（g/mL,25/4℃）：不确定

3. 相对蒸汽密度（g/mL,空气=1）：不确定

4. 熔点（ºC）：240

5. 沸点（ºC）：不确定

6. 沸点（ºC,21mmHg）：不确定

7. 折射率：不确定

8. 闪点（°F）：不确定

9. 比旋光度（º, C=neat ）：不确定

10. 自燃点或引燃温度（ºC）：不确定

11. 蒸气压（kPa,25ºC）：不确定

12. 饱和蒸气压（kPa,60ºC）：不确定

13. 燃烧热（KJ/mol）：不确定

14. 临界温度（ºC）：不确定

15. 临界压力（KPa）：不确定

16. 油水（辛醇/水）分配系数的对数值：不确定

17. 爆炸上限（%,V/V）：不确定

18. 爆炸下限（%,V/V）：不确定

19. 溶解性：不确定

毒理性

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

Name:	5-Bromo-4-chloro-3-indoxyl-N-acetyl-beta-D-glucosaminide Material Safety Data Sheet
Synonym:	None Known
CAS:	4264-82-8

Section 1 - Chemical Product   MSDS Name:5-Bromo-4-chloro-3-indoxyl-N-acetyl-beta-D-glucosaminide Material Safety Data Sheet
Synonym:None Known
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4264-82-8	5-Bromo-4-chloro-3-indoxyl-N-acetyl-be	ca. 100	unlisted

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. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.
Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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 breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Deep freeze (below -20C).
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# 4264-82-8: 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:
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: Crystalline powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 246 - 248 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Negligible.
Specific Gravity/Density:
Molecular Formula: C16H18BrClN2O6
Molecular Weight: 449.4928
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable.
Conditions to Avoid:
Incompatible materials, light.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4264-82-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Bromo-4-chloro-3-indoxyl-N-acetyl-beta-D-glucosaminide - 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.
WGK (Water Danger/Protection)
CAS# 4264-82-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4264-82-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4264-82-8 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

分子结构数据

1、 摩尔折射率：97.52

2、 摩尔体积（m³/mol）：251.7

3、 等张比容（90.2K）：764.0

4、 表面张力（dyne/cm）：84.8

5、 极化率（10^-24cm³）：38.66

计算化学数据

1、 疏水参数计算参考值（XlogP）：1.2

2、 氢键供体数量：5

3、 氢键受体数量：6

4、 可旋转化学键数量：4

5、 互变异构体数量：2

6、 拓扑分子极性表面积（TPSA）：124

7、 重原子数量：26

8、 表面电荷：0

9、 复杂度：517

10、 同位素原子数量：0

11、 确定原子立构中心数量：5

12、 不确定原子立构中心数量：0

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