(S)-(-)-4-叔丁基氧氮杂环戊烷-2,5-二酮

(S)-(-)-4-叔丁基氧氮杂环戊烷-2,5-二酮 基本信息
CAS号 62965-56-4 分子式 C7H11NO3
分子量 157.16700 精确质量  157.07400
PSA  55.40000 LogP  0.99630

基本信息 展开↓

CAS号:
62965-56-4
3D弹球模型:
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分子式:
C7H11NO3
分子量:
157.16700
中文名称:
(S)-(-)-4-叔丁基氧氮杂环戊烷-2,5-二酮
英文名称:
(S)-(-)-4-tert-Butyloxazolidine-2,5-dione
中文别名:
(S)-(-)-4-叔丁基氧氮杂环戊烷-2,5-二酮;
(S)-4-特丁基噁唑啉-2,5-二酮;
N-Boc-L-叔亮氨酸;
4-叔丁基氧氮杂环戊烷-2,5-二酮
英文别名:
(S)-(-)-4-tert-Butyloxazolidine-2,5-dione;
4-tert-butyl-1,3-oxazolidine-2,5-dione
精确分子量/精确质量:
157.07400
极性分子表面积/PSA:
55.40000
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:
MFCD05664067
EINECS:
000-000-0
BRN:
4664497
InChI:
The Key: GRDXOXRGSKKLNH-BYPYZUCNSA-N

物化性质展开↓

密度:
1.164g/cm3
熔点:
132ºC
折射率:
1.464
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处。储存的地方必须远离氧化剂。

稳定性相关:

远离氧化物,避免湿气

其它信息:

1.      性状:固体。

2.      密度(g/mL,25/4):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):132

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,5.2kPa):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(kPa,25ºC):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

安全信息展开↓

海关代码:
2934999090
安全说明:
S22-S24/25

合成路线查看所有的合成路线

  • 75-44-5

    光气

  • +

  • 20859-02-3

    L-叔亮氨酸

  • 62965-56-4

    (S)-(-)-4-叔丁基氧氮杂环戊烷-2,5-二酮

毒理性展开↓

生态数据:

对水稍微有危害的,不要让未稀释或者大量产品接触地下水,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: L-tert-Leucine-N-Carboxyanhydride Material Safety Data Sheet
Synonym: (S)-4-(1,1-Dimethylethyl)-2,5-Oxazolidinedione
CAS: 62965-56-4
Section 1 - Chemical Product   MSDS Name:L-tert-Leucine-N-Carboxyanhydride Material Safety Data Sheet
Synonym:(S)-4-(1,1-Dimethylethyl)-2,5-Oxazolidinedione

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
62965-56-4 L-tert-Leucine-N-Carboxyanhydride ca. 100 unlisted
Hazard Symbols: XN
Risk Phrases: 22 36

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. Irritating to eyes.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. 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. May be harmful if inhaled.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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.
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 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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Vacuum or sweep up material and place into a suitable, dry disposal container.

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# 62965-56-4: 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: Solid
Color: white
Odor: sweetish odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 180 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: Slightly soluble.
Specific Gravity/Density:
Molecular Formula: C7H11NO3
Molecular Weight: 157.17

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not currently available.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 62965-56-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
L-tert-Leucine-N-Carboxyanhydride - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
Daphnia: Daphnia: EC50:>100mg/L; 24H-48H

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
R 36 Irritating to eyes.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 39 Wear eye/face protection.
WGK (Water Danger/Protection)
CAS# 62965-56-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 62965-56-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 62965-56-4 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2934999090

概述:
2934999090. 其他杂环化合物. 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
摘要/Summary:
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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:37.24

2、  摩尔体积(m3/mol):135.0

3、  等张比容(90.2K):333.9

4、  表面张力(dyne/cm):37.3

5、  极化率10-24cm3):14.76

计算化学数据


1、  疏水参数计算参考值(XlogP):

2、  氢键供体数量:

3、  氢键受体数量:

4、  可旋转化学键数量:

5、  拓扑分子极性表面积(TPSA):

6、  重原子数量:

7、  表面电荷:

8、  复杂度:

9、  同位素原子数量:0

10、  确定原子立构中心数量:0

11、  不确定原子立构中心数量:0

12、  确定化学键立构中心数量:0

13、  不确定化学键立构中心数量:0

14、  共价键单元数量:1

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