4-异丙基肉硅酸

4-异丙基肉硅酸 基本信息
CAS号 3368-21-6 分子式 C12H14O2
分子量 190.23800 精确质量  190.09900
PSA  37.30000 LogP  2.90780

基本信息 展开↓

CAS号:
3368-21-6
3D弹球模型:
立即前往扯扯看
分子式:
C12H14O2
分子量:
190.23800
中文名称:
4-异丙基肉硅酸
英文名称:
4-ISOPROPYLCINNAMIC ACID
中文别名:
4-异丙基肉硅酸;
4-异丙基肉桂酸
英文别名:
4-ISOPROPYLCINNAMIC ACID;
Cuminalessigsaeure;
4-isopropyl-cinnamic acid;
RARECHEM AL BK 0112;
p-Isopropyl-zimtsaeure;
3-(4-Isopropylphenyl)acrylic acid;
p-isopropylcinnamic acid;
4-Isopropyl-zimtsaeure;
4-Isopropylcinnamic acid
精确分子量/精确质量:
190.09900
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:
MFCD00016544
EINECS:
222-138-2
BRN:
2046679
InChI:
The Key: SJDOOXOUSJDYFE-VMPITWQZSA-N

物化性质展开↓

外观与性状:
白色结晶粉末
密度:
1.086 g/cm3
熔点:
157-159°C
沸点:
317ºC at 760 mmHg
闪点:
221.5ºC
存储条件/存储方法:

常温, 避光,通风干燥处,密封保存

稳定性相关:

常温常压下稳定

其它信息:

1.       性状:固体

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):157-159

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):不适用的

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
危险类别码:
R36/37/38
安全说明:
S26-S36
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 110-89-4

    哌啶

  • +

  • 110-86-1

    吡啶

  • +

  • 141-82-2

    丙二酸

  • +

  • 122-03-2

    4-异丙基苯甲醛

  • 3368-21-6

    4-异丙基肉硅酸

  • 7664-93-9

    硫酸

  • +

  • 872821-12-0

    3-hydroxy-3-(4-isopropyl-phenyl)-propionic acid

  • 3368-21-6

    4-异丙基肉硅酸

  • 59577-61-6

    (4-isopropyl-benzylidene)-malonic acid

  • 124-38-9

    二氧化碳

  • +

  • 3368-21-6

    4-异丙基肉硅酸

毒理性展开↓

生态数据:

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: 4-Isopropylcinnamic acid 98% Material Safety Data Sheet
Synonym:
CAS: 3368-21-6
Section 1 - Chemical Product   MSDS Name:4-Isopropylcinnamic acid 98% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3368-21-6 4-Isopropylcinnamic acid 98% 222-138-2
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. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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.
Ingestion:
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:
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.
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.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
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# 3368-21-6: Personal Protective Equipment Eyes: Not available.
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: Crystalline powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 157 - 161 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: Insoluble.
Specific Gravity/Density:
Molecular Formula: C12H14O2
Molecular Weight: 190.24

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3368-21-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Isopropylcinnamic 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# 3368-21-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3368-21-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3368-21-6 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:57.89

2、   摩尔体积(m3/mol):175.1

3、   等张比容(90.2K):447.0

4、   表面张力(dyne/cm):42.4

5、   极化率10-24cm3):22.95

计算化学数据


1、   疏水参数计算参考值(XlogP):3.3

2、   氢键供体数量:1

3、   氢键受体数量:2

4、   可旋转化学键数量:3

5、   拓扑分子极性表面积(TPSA):37.3

6、   重原子数量:14

7、   表面电荷:0

8、   复杂度:210

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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