(R)-(-)-4-氰基-3-羟基丁酸乙酯

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品

(R)-(-)-4-氰基-3-羟基丁酸乙酯 基本信息

中文名称:
(R)-(-)-4-氰基-3-羟基丁酸乙酯 
中文别名:
R(-)-4-氰基-3-羟基丁酸乙酯;
4-氰基-3-羟基丁酸乙酯;
侧链ATS-5;
(R)-(-)-3-羟基-4-氰基丁酸乙酯;
(R)-4-氰基-3-羟基丁酸乙酯;
(R)-(-)-4-氰基-3-羟基丁酸乙酯 
英文名称:
Ethyl (R)-(-)-4-cyano-3-hydroxybutyate
英文别名:
Ethyl (R)-(-)-4-cyano-3-hydroxybutyate;
ATS-5;
Ethyl (R)-(-)-4-cyano-3-hydroxybutyrate;
Ethyl (R)-(?)-4-cyano-3-hydroxybutyrate;
Ethyl (R)-4-cyano-3-hydroxybutanoate;
(R)-(-)-4-Cyano-3-hydroxybutyratic acid,ethyl ester;
RETINCIC ACID;
(R)-(-)-4-Cyano-3-hydroxybutyric Acid Ethyl Ester 
CAS No.:
141942-85-0
分 子 式:

C7H11NO3

分 子 量:
157.17
精确分子量:
157.07400
PSA:
70.32000
MDL:
MFCD00270839
EINECS:
000-000-0
BRN:
5328715
InChI:
InChI=1/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
危险品标志:

Xi:
 

风险术语:

36/37/38;

安全术语:

26-36;

分子结构式:
SDS:
查看

(R)-(-)-4-氰基-3-羟基丁酸乙酯 制备方法及用途

制备方法

阿托伐他汀钙中间体。

用途简介

用途

1、   医药中间体,是降血脂药物阿伐他汀钙的主要原料

2、   用作药品阿伐他汀中间体

(R)-(-)-4-氰基-3-羟基丁酸乙酯 物化性质

外观与性状:
黄色液体
密度:
1.114 g/mL at 25 °C(lit.)
沸点:
270 °C(lit.)
闪点:
>230 °F
折射率:
n20/D 1.448(lit.)
蒸汽压:
1.75E-05mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

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

避免氧化物、酸

其它信息:

1.        性状:无色的液体

2.         密度(g/mL,20):1.114

3.         相对蒸汽密度(g/mL,空气=1):未确定

4.         熔点(ºC):未确定

5.         沸点(ºC,常压):270

6.         沸点(ºC,KPa):未确定

7.         折射率:n20/D 1.448

8.         闪点(ºC):>110

9.         比旋光度(º):-5

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

(R)-(-)-4-氰基-3-羟基丁酸乙酯 安全信息

海关代码:
2926909090
WGK_Germany:
1
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
26-36
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。
S36:穿戴合适的防护服装。
危险标志:
Xi:Irritant

(R)-(-)-4-氰基-3-羟基丁酸乙酯 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。

(R)-(-)-4-氰基-3-羟基丁酸乙酯 MSDS

Name: Ethyl (R)-4-cyano-3-hydroxybutanoate 99% Material Safety Data Sheet
Synonym:
CAS: 141942-85-0
Section 1 - Chemical Product   MSDS Name:Ethyl (R)-4-cyano-3-hydroxybutanoate 99% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
141942-85-0 Ethyl (R)-4-cyano-3-hydroxybutanoate 99% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. 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.
Extinguishing Media:
Use water spray, dry chemical, or foam. Do NOT use carbon dioxide.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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# 141942-85-0: 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: Clear liquid
Color: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: > 270 deg C
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 190 deg C (> 374.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Soluble.
Specific Gravity/Density: 1.114
Molecular Formula: C7H11NO3
Molecular Weight: 157.17

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
High temperatures, incompatible materials, light, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 141942-85-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl (R)-4-cyano-3-hydroxybutanoate - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 141942-85-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 141942-85-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 141942-85-0 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

(R)-(-)-4-氰基-3-羟基丁酸乙酯 海关数据

中国海关编码:2926909090

概述:
2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

(R)-(-)-4-氰基-3-羟基丁酸乙酯 分子结构与计算化学数据

分子结构数据

1、摩尔折射率:37.66

2、摩尔体积(cm3/mol):138.8

3、等张比容(90.2K):357.7

4、表面张力(dyne/cm):44.1

5、介电常数:无可用的

6、极化率(10-24cm3):14.92

7、单一同位素质量:157.073893 Da

8、标称质量:157 Da

9、平均质量:157.1671 Da

计算化学数据

1.疏水参数计算参考值(XlogP):-0.5

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:5

5.互变异构体数量:无

6.拓扑分子极性表面积70.3

7.重原子数量:11

8.表面电荷:0

9.复杂度:170

10.同位素原子数量:0

11.确定原子立构中心数量:1

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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