3-氨基-4,4,4-三氟丁酸

3-氨基-4,4,4-三氟丁酸 基本信息
CAS号 584-20-3 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:
584-20-3
3D弹球模型:
立即前往扯扯看
分子式:
C4H6F3NO2
分子量:
157.09100
中文名称:
3-氨基-4,4,4-三氟丁酸
英文名称:
3-AMINO-4,4,4-TRIFLUOROBUTYRIC ACID
中文别名:
3-氨基-4,4,4-三氟丁酸;
3-氨基-4,4,4-三氟丁酸 3-氨基-4,4,4-三氟丁酸,97%
英文别名:
3-AMINO-4,4,4-TRIFLUOROBUTYRIC ACID;
3-AMINO-4,4,4-TRIFLUOROBUTANOIC ACID;
3-Amino-4,4,4-trifluorobutyricacid;
rac-3-amino-4,4,4-trifluorobutanoic acid;
DL-3-Amino-4,4,4-trifluorobutyric acid
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:
MFCD00041413
PubChem:
24885906
BRN:
1764276
InChI:
The Key: XRXQOEWWPPJVII-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
白色至灰白色结晶粉末
密度:
1.432 g/cm3
熔点:
180-182 °C(lit.)
沸点:
238.3ºC at 760 mmHg
闪点:
97.9ºC
折射率:
1.391
存储条件/存储方法:

贮存:

将密器密封,储存密封的主藏器内,并放在阴凉, 干爽的位置。

稳定性相关:

稳定性和反应性:

要避免的物料:氧化物。

要分解的产品:一氧化碳和二氧化碳,氧化氮,氟化氢,氰化氢。

其它信息:

一、物性数据

1.       熔点(ºC):180-182

安全信息展开↓

海关代码:
2922499990
WGK_Germany:
3
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:
S26-S36/37/39
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;

合成路线查看所有的合成路线

  • 406-94-0

    4,4,4-trifluorobut-2-enoic acid

  • ~98%

  • 584-20-3

    3-氨基-4,4,4-三氟丁酸

  • 150618-36-3

    methyl 3-(benzylideneamino)-4,4,4-trifluorobutyrate

  • 584-20-3

    3-氨基-4,4,4-三氟丁酸

毒理性展开↓

生态数据:

三、生态学数据:

1、其它有害作用:该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: 3-Amino-4 4 4-trifluorobutyric acid Material Safety Data Sheet
Synonym: 3-Trifluoromethyl--alanin
CAS: 584-20-3
Section 1 - Chemical Product   MSDS Name:3-Amino-4 4 4-trifluorobutyric acid Material Safety Data Sheet
Synonym:3-Trifluoromethyl--alanin

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
584-20-3 3-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 immediately. 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. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. 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# 584-20-3: 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: 185 - 190 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:
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# 584-20-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Amino-4,4,4-trifluorobutyric 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
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# 584-20-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 584-20-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 584-20-3 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:2922499990

概述:
2922499990 其他氨基酸及其酯及它们的盐(含有一种以上含氧基的除外). 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 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, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
P.进境动植物、动植物产品检疫Q.出境动植物、动植物产品检疫R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary:
HS:2922499990 other amino-acids, other than those containing more than one kind of oxygen function, and their esters; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:6.5% General tariff:30.0%

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:26.09

2、  摩尔体积(cm3/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):-2.3

2.氢键供体数量:2

3.氢键受体数量:6

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积63.3

7.重原子数量:10

8.表面电荷:0

9.复杂度:133

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

上下游相关产品

上游产品

更多
  • 406-94-0

    4,4,4-trifluorobut-2-enoic acid

  • 150618-36-3

    methyl 3-(benzylideneamino)-4,4,4-trifluorobutyrate

下游产品

更多
  • 748746-28-3

    3-氨基-4,4,4-三氟丁酸甲酯

  • 88968-80-3

    trimethylsilyl 4,4,4-trifluoro-3-(trimethylsilylamino)butanoate

  • 88968-81-4

    4-(trifluoromethyl)azetidin-2-one

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便