4-三氟甲基肉桂酸

4-三氟甲基肉桂酸 基本信息
CAS号 16642-92-5 分子式 C10H7F3O2
分子量 216.15700 精确质量  216.04000
PSA  37.30000 LogP  2.80320

等价的CAS号:

16642-92-5,87212-84-8,2062-26-2

基本信息 展开↓

CAS号:
16642-92-5
3D弹球模型:
立即前往扯扯看
分子式:
C10H7F3O2
分子量:
216.15700
中文名称:
4-三氟甲基肉桂酸
英文名称:
4-(Trifluoromethyl)cinnamic acid
中文别名:
4-三氟甲基肉桂酸;
反式-4-(三氟甲基)肉桂酸;
对三氟甲基肉桂酸;
对三氟甲基桂皮酸;
4-(三氟甲基)肉桂酸;
4-三氟甲基苯丙烯酸
英文别名:
4-(Trifluoromethyl)cinnamic acid;
trans-4-(Trifluoromethyl)cinnamic Acid;
4-(Trifluoromethyl)cinnamic Acid;
PTF-CNA;
RARECHEM BK HW 0019;
4-Trifluoromethylcinnamic
精确分子量/精确质量:
216.04000
极性分子表面积/PSA:
37.30000
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:
MFCD00002696
EINECS:
000-000-0
PubChem:
24853951
BRN:
2452800
InChI:
The Key: ANRMAUMHJREENI-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法


本品是一种有机合成中间体。

用途简介


物化性质展开↓

外观与性状:
白色结晶粉末
密度:
1.363 g/cm3
熔点:
231-233 °C(lit.)
沸点:
279.2ºC at 760 mmHg
闪点:
122.6ºC
存储条件/存储方法:

常温密闭避光,通风干燥

稳定性相关:

常温常压下稳定

避免的物料:氧化物

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):231-233 °C(lit.)
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:
2916399090
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-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;

化学图谱

  1. 4-(三氟甲基)肉桂酸红外图谱(IR1)

  2. 4-(三氟甲基)肉桂酸红外图谱(IR2)

  3. 4-(三氟甲基)肉桂酸质谱(MS)

  4. 4-(三氟甲基)肉桂酸Raman光谱

  5. 4-(三氟甲基)肉桂酸核磁图(1HNMR)

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毒理性展开↓

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: Trans-p-(trifluoromethyl)cinnamic acid 98 % Material Safety Data Sheet
Synonym: None
CAS: 16642-92-5
Section 1 - Chemical Product   MSDS Name:Trans-p-(trifluoromethyl)cinnamic acid 98 % Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
16642-92-5 trans-4-(trifluoromethyl)cinnamic acid 98.0 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.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Causes irritation of mucous membrane.
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:
Treat symptomatically and supportively.
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. 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 appropriate 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. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. 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 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# 16642-92-5: 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: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 231 - 233 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: C10H7F3O2
Molecular Weight: 216.16

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, reducing agents, bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 16642-92-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
trans-4-(trifluoromethyl)cinnamic 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# 16642-92-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16642-92-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16642-92-5 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:2916399090

概述:
2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 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, 丙烯酸、丙烯酸盐或酯应报明包装
摘要/Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none 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:48.68

2、   摩尔体积(m3/mol):158.5

3、   等张比容(90.2K):389.2

4、   表面张力(dyne/cm):36.3

5、   极化率10-24cm3):19.30

6、 熔点230-234°C

计算化学数据


1、 疏水参数计算参考值(XlogP:3

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: 2

5、 互变异构体数量:

6、 拓扑分子极性表面积(TPSA:37.3

7、 重原子数量:15

8、 表面电荷:0

9、 复杂度:250

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:0

13、 确定化学键立构中心数量:1

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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