2-氨基-4,4,4-三氟丁酸

2-氨基-4,4,4-三氟丁酸 基本信息
CAS号 15960-05-1 分子式 C4H6F3NO2
分子量 157.09100 精确质量  157.03500
PSA  63.32000 LogP  1.05100

基本信息 展开↓

CAS号:
15960-05-1
3D弹球模型:
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分子式:
C4H6F3NO2
分子量:
157.09100
中文名称:
2-氨基-4,4,4-三氟丁酸
英文名称:
2-AMINO-4,4,4-TRIFLUOROBUTYRIC ACID
中文别名:
2-氨基-4,4,4-三氟丁酸
英文别名:
2-AMINO-4,4,4-TRIFLUOROBUTYRIC ACID;
S-Propyl-L-homocystein;
2-Amino-4,4,4-trifluorobutyric acid;
2-Amino-4,4,4-trifluor-L-buttersaeure;
L-Propionine;
Propionine;
S-Propyl-L-homocysteine;
L-Homocysteine,S-propyl
精确分子量/精确质量:
157.03500
极性分子表面积/PSA:
63.32000
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:
MFCD00041417
InChI:
The Key: AQPCXCOPDSEKQT-REOHCLBHSA-N

物化性质展开↓

密度:
1.432g/cm3
熔点:
260-265ºC
沸点:
185.2ºC at 760mmHg
闪点:
65.8ºC
折射率:
1.391
蒸汽压:
0.321mmHg at 25°C
其它信息:

1. 性状:未确定

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):260-265

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

合成路线查看所有的合成路线

  • 120097-65-6

    2-乙酰胺基-4,4,4-三氟乙酸

  • ~94%

  • 15960-05-1

    2-氨基-4,4,4-三氟丁酸

  • 15960-04-0

    15960-04-0

  • 15960-05-1

    2-氨基-4,4,4-三氟丁酸

MSDS 展开↓

Name: 2-Amino-4 4 4-trifluorobutyric acid Material Safety Data Sheet
Synonym: 3-Trifluoromethylalanin
CAS: 15960-05-1
Section 1 - Chemical Product   MSDS Name:2-Amino-4 4 4-trifluorobutyric acid Material Safety Data Sheet
Synonym:3-Trifluoromethylalanin

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
15960-05-1 2-Amino-4,4,4-trifluorobutyric acid 100.0 unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause irritation of the digestive tract. 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.
Chronic:
No information found.

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. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
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:
Antidote: None reported.

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. 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. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Use only in a chemical fume hood.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 15960-05-1: 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: Solid
Color: Not available.
Odor: No apparent odor.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 256 deg C dec
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: C4H6F3NO2
Molecular Weight: 157.09

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stability unknown.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Strong acids, strong bases, strong oxidizing agents, strong reducing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 15960-05-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Amino-4,4,4-trifluorobutyric acid - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

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: 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# 15960-05-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 15960-05-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 15960-05-1 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展开↓

分子结构数据


五、分子性质数据:

1、   摩尔折射率:26.09

2、   摩尔体积(m3/mol):109.6

3、   等张比容(90.2K):263.1

4、   表面张力(dyne/cm):33.1

5、   极化率10-24cm3):10.34

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:.1

3、 氢键受体数量:5

4、 可旋转化学键数量:1

5、 互变异构体数量:

6、 拓扑分子极性表面积(TPSA:67.8

7、 重原子数量:10

8、 表面电荷:0

9、 复杂度:127

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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