4,4,4-三氟巴豆酸乙酯

4,4,4-三氟巴豆酸乙酯 基本信息
CAS号 25597-16-4 分子式 C6H7F3O2
分子量 168.11400 精确质量  168.04000
PSA  26.30000 LogP  1.66800

等价的CAS号:

25597-16-4,91600-34-9,406-10-0

基本信息 展开↓

CAS号:
25597-16-4
3D弹球模型:
立即前往扯扯看
分子式:
C6H7F3O2
分子量:
168.11400
中文名称:
4,4,4-三氟巴豆酸乙酯
英文名称:
Ethyl 4,4,4-trifluorocrotonate
中文别名:
4,4,4-三氟巴豆酸乙酯;
4,4,4-三氟-2-丁烯酸乙酯;
4,4,4-三氟丁烯酸乙酯
英文别名:
Ethyl 4,4,4-trifluorocrotonate;
4,4,4-Trifluorocrotonic Acid Ethyl Ester
精确分子量/精确质量:
168.04000
极性分子表面积/PSA:
26.30000
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:
MFCD00009903
EINECS:
000-000-0
PubChem:
24856340
BRN:
1707262
InChI:
InChI=1/C6H7F3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3+

物化性质展开↓

外观与性状:
无色和透明液体
密度:
1.125 g/mL at 25 °C(lit.)
沸点:
114-115 °C(lit.)
闪点:
78 °F
折射率:
n20/D 1.3601(lit.)
蒸汽压:
19.9mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封

放入紧密的贮藏器内,储存在阴凉,干燥的地方

稳定性相关:

如果遵照规格使用和储存则不会分解

避免接触氧化物

其它信息:

1.       性状:未确定

2.       密度(g/mL,25/4℃):1.17

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):115

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:1.445

8.       闪点(ºC):24

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,20ºC):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↓

包装等级:
III
风险类别:
3
海关代码:
2916190090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R10;R36/37/38
安全说明:
S16-S26-S27-S28-S36/37/39-S37/39
安全标志:
S16:远离火源。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S27:立刻除去所有污染衣物。
S28:接触皮肤之后,立即使用大量皂液洗涤。
:
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 372-30-5

    3-羟基-4,4,4-三氟丁酸乙酯

  • ~93%

  • 25597-16-4

    4,4,4-三氟巴豆酸乙酯

  • 372-31-6

    三氟乙酰乙酸乙酯

  • ~69%

  • 25597-16-4

    4,4,4-三氟巴豆酸乙酯

  • 372-30-5

    3-羟基-4,4,4-三氟丁酸乙酯

  • 25597-16-4

    4,4,4-三氟巴豆酸乙酯

  • +

  • 94725-82-3

    94725-82-3

化学图谱

  1. 4,4,4-三氟丁烯酸乙酯红外图谱(IR1)

  2. 4,4,4-三氟丁烯酸乙酯质谱(MS)

  3. 4,4,4-三氟丁烯酸乙酯核磁图(13CNMR)

  4. 4,4,4-三氟丁烯酸乙酯核磁图(1HNMR)

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毒理性展开↓

生态数据:

通常来说对水是不危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: Ethyl 4 4 4-Trifluorocrotonate 98% Material Safety Data Sheet
Synonym: Ethyl 4,4,4-Trifluoro-Trans-2-Butenoate
CAS: 25597-16-4
Section 1 - Chemical Product   MSDS Name:Ethyl 4 4 4-Trifluorocrotonate 98% Material Safety Data Sheet
Synonym:Ethyl 4,4,4-Trifluoro-Trans-2-Butenoate

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
25597-16-4 Ethyl 4,4,4-Trifluorocrotonate 98% unlisted
Hazard Symbols: XI
Risk Phrases: 10 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Flammable. Irritating to eyes, respiratory system and skin.Lachrymator (substance which increases the flow of tears).The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation. Lachrymator (substance which increases the flow of tears).
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. Vapors may cause dizziness or suffocation.
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. Do NOT allow victim to rub eyes or keep eyes closed.
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.
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. Vapors may form an explosive mixture with air.
Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective. Do NOT use straight streams of water.

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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. A vapor suppressing foam may be used to reduce vapors.

Section 7 - HANDLING and STORAGE
  Handling:
Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame.
Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Flammables-area.

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# 25597-16-4: 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: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 114 - 115 deg C
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 25 deg C ( 77.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.1250g/cm3
Molecular Formula: C6h7fo2
Molecular Weight: 168.12

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, ignition sources, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 25597-16-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 4,4,4-Trifluorocrotonate - 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: FLAMMABLE LIQUID, N.O.S.*
Hazard Class: 3
UN Number: 1993
Packing Group: III
IMO
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3.3
UN Number: 1993
Packing Group: III
RID/ADR
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3
UN Number: 1993
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 10 Flammable.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 9 Keep container in a well-ventilated place.
S 16 Keep away from sources of ignition - No
smoking.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28A After contact with skin, wash immediately with
plenty of water.
S 33 Take precautionary measures against static
discharges.
S 37 Wear suitable gloves.
S 37/39 Wear suitable gloves and eye/face
protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 25597-16-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 25597-16-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 25597-16-4 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:2916190090

概述:
2916190090 其他不饱和无环一元羧酸(包括其酸酐、酰卤化物,过氧化物和过氧酸以及它们的衍生物)。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。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, 丙烯酸、丙烯酸盐或酯应报明包装
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
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:
2916190090 unsaturated acyclic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。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:32.13

2   摩尔体积m3/mol141.0

3   等张比容(90.2K):306.4

4   表面张力dyne/cm22.2

5   极化率10-24cm312.73

计算化学数据


1、   疏水参数计算参考值(XlogP):1.8

2、   氢键供体数量:0

3、   氢键受体数量:5

4、   可旋转化学键数量:3

5、   拓扑分子极性表面积(TPSA):26.3

6、   重原子数:11

7、   表面电荷:0

8、   复杂度:160

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:1

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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