5-溴-4-氯-3-吲哚丁酸

  • 基本信息
  • 物化性质
  • 安全信息
  • MSDS
  • 海关数据
  • 结构与计算化学

5-溴-4-氯-3-吲哚丁酸 基本信息

中文名称:
5-溴-4-氯-3-吲哚丁酸 
中文别名:
5-溴-4-氯-3-吲哚丁酸;
5-溴-4-氯-3-吲哚基酪酸盐 
英文名称:
Butanoic acid,5-bromo-4-chloro-1H-indol-3-yl ester
英文别名:
5-BROMO-4-CHLORO-3-INDOLYL BUTYRATE;
5-Bromo-4-chloro-3-indolyl butyrate;
(5-bromo-4-chloro-1H-indol-3-yl) butanoate;
5-Bromo-4-chloro-3-indoxyl butyrate 
CAS No.:
129541-43-1
分 子 式:
C12H11BrClNO2
分 子 量:
316.58
精确分子量:
314.96600
PSA:
42.09000
MDL:
MFCD00083261
风险术语:
R22R41
安全术语:
S26
分子结构式:
SDS:
查看

5-溴-4-氯-3-吲哚丁酸 物化性质

密度:
1.577g/cm3
熔点:
91-93ºC
沸点:
444.1ºC at 760mmHg
闪点:
222.4ºC
折射率:
1.633
蒸汽压:
4.41E-08mmHg at 25°C
存储条件/存储方法:

密封、在 -20ºC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:白色粉末

2.         密度(g/mL,20):未确定

3.         相对蒸汽密度(g/mL,空气=1):未确定

4.         熔点(ºC):91-93

5.         沸点(ºC,常压):未确定

6.         沸点(ºC,KPa):未确定

7.         折射率:未确定

8.         闪点(ºC):未确定

9.         比旋光度(º):未确定

10.      自燃点或引燃温度(ºC):未确定

11.      蒸气压(Pa,20ºC):未确定

12.      饱和蒸气压(KPa,20ºC):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:不溶于水

5-溴-4-氯-3-吲哚丁酸 安全信息

海关代码:
2933990090
安全说明:
S24/25
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。
危险标志:
Xn

5-溴-4-氯-3-吲哚丁酸 MSDS

Name: 5-Bromo-4-chloro-3-indoxyl butyrate Material Safety Data Sheet
Synonym: X-Butyrat
CAS: 129541-43-1
Section 1 - Chemical Product   MSDS Name:5-Bromo-4-chloro-3-indoxyl butyrate Material Safety Data Sheet
Synonym:X-Butyrat

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
129541-43-1 5-Bromo-4-chloro-3-indoxyl butyrate unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Air sensitive.
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. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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 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.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a tightly closed container. Deep freeze (below -20C).
Store under an inert atmosphere.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 129541-43-1: 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: white to off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 91 - 93 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: Insoluble.
Specific Gravity/Density:
Molecular Formula: C12H11BrClNO2
Molecular Weight: 316.59

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, light, exposure to air.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 129541-43-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Bromo-4-chloro-3-indoxyl butyrate - 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# 129541-43-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 129541-43-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 129541-43-1 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

5-溴-4-氯-3-吲哚丁酸 海关数据

中国海关编码:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

5-溴-4-氯-3-吲哚丁酸 分子结构与计算化学数据

分子结构数据

1、摩尔折射率:71.72

2、摩尔体积(cm3/mol):200.6

3、等张比容(90.2K):538.1

4、表面张力(dyne/cm):51.7

5、介电常数:无可用的

6、极化率(10-24cm3):28.43

7、单一同位素质量:314.966161 Da

8、标称质量:315 Da

9、平均质量:316.5782 Da

计算化学数据

1.疏水参数计算参考值(XlogP):3.9

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积42.1

7.重原子数量:17

8.表面电荷:0

9.复杂度:290

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: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

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