3-(Boc-氨基)-3-(4-氯苯基)丙酸

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

3-(Boc-氨基)-3-(4-氯苯基)丙酸 基本信息

中文名称:
3-(Boc-氨基)-3-(4-氯苯基)丙酸 
中文别名:
3-(Boc-氨基)-3-(4-氯苯基)丙酸;
3-(BOC-氨基)-3-(4-氯苯基)丙酸;
3-N-boc-氨基-3-(4-氯苯基)丙酸;
N-叔丁氧羰基-3-氨基-3-(4'-氯苯基)丙酸 
英文名称:
3-N-boc-amino-3-(4-chlorophenyl)propionic acid
英文别名:
3-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;
3-(Boc-amino)-3-(4-chlorophenyl)propionic acid;
3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid;
3-[(tert-butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acid;
3-N-Boc-Amino-3-(4-chlorophenyl)propionic acid;
3-Boc-Amino-3-(4'-Chlorophenyl)propioinic acid;
3-tert-Butoxycarbonylamino-3-(4-chloro-phenyl)-propionic acid;
Boc-3-Amino-3-(4-chlorophenyl)propionic acid 
CAS No.:
284493-65-8
分 子 式:

C14H18ClNO4

分 子 量:
299.76
精确分子量:
299.09200
PSA:
75.63000
MDL:
MFCD02090708
InChI:
InChI=1/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
危险品标志:


IrritantXi

风险术语:

R36/37/38

安全术语:
S26;S37/39
分子结构式:
SDS:
查看

3-(Boc-氨基)-3-(4-氯苯基)丙酸 物化性质

外观与性状:
白色粉末
密度:
1.243 g/cm3
熔点:
95-96ºC
沸点:
445.6ºCat 760 mmHg
闪点:
223.3ºC
折射率:
1.538
蒸汽压:
1.01E-08mmHg at 25°C
存储条件/存储方法:

保存方法:密闭,阴凉,通风干燥5°C以下

稳定性相关:

避氧化物、高温、火焰

其它信息:

1.      性状:白色固体

2.      密度(g/mL25 ºC):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):179-180

5.      沸点(ºC,常压):未确定

6.      沸点(ºC14mmHg):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,):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

3-(Boc-氨基)-3-(4-氯苯基)丙酸 安全信息

海关代码:
2924299090
危险类别码:
R36/37/38
安全说明:
S26-S37/39
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:
Xi:Irritant;

3-(Boc-氨基)-3-(4-氯苯基)丙酸 MSDS

Name: 3-N-BOC-Amino-3-(4-Chlorophenyl)Propionic Acid 95% Material Safety Data Sheet
Synonym: 3-N-(tert-Butoxycarbonyl)-Amino-3-(4-Chlorophenyl)Propionic Acid
CAS: 284493-65-8
Section 1 - Chemical Product   MSDS Name:3-N-BOC-Amino-3-(4-Chlorophenyl)Propionic Acid 95% Material Safety Data Sheet
Synonym:3-N-(tert-Butoxycarbonyl)-Amino-3-(4-Chlorophenyl)Propionic Acid

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
284493-65-8 3-N-BOC-Amino-3-(4-Chlorophenyl)Propio 95% 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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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. 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. Do NOT use mouth-to-mouth resuscitation.
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:
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. Use with adequate ventilation. Wash clothing before reuse.
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# 284493-65-8: 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: Powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C14H18ClNO4
Molecular Weight: 299.75

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 284493-65-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-N-BOC-Amino-3-(4-Chlorophenyl)Propionic Acid - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Not regulated as a hazardous material.

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# 284493-65-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 284493-65-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 284493-65-8 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

3-(Boc-氨基)-3-(4-氯苯基)丙酸 海关数据

中国海关编码:2924299090

概述:
2924299090. 其他环酰胺(包括环氨基甲酸酯)(包括其衍生物以及他们的盐). 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:30.0%
申报要素:
品名, 成分含量, 用途, 包装
摘要/Summary:
2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

3-(Boc-氨基)-3-(4-氯苯基)丙酸 分子结构与计算化学数据

计算化学数据

1.疏水参数计算参考值(XlogP):2.6

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:6

5.互变异构体数量:2

6.拓扑分子极性表面积75.6

7.重原子数量:20

8.表面电荷:0

9.复杂度:346

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:1

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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