2,3-二氯肉桂酸

2,3-二氯肉桂酸 基本信息
CAS号 20595-44-2 分子式 C9H6Cl2O2
分子量 217.04900 精确质量  215.97400
PSA  37.30000 LogP  3.09120

基本信息 展开↓

CAS号:
20595-44-2
3D弹球模型:
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分子式:
C9H6Cl2O2
分子量:
217.04900
中文名称:
2,3-二氯肉桂酸
英文名称:
2,3-DICHLOROCINNAMIC ACID
中文别名:
2,3-二氯肉桂酸;
(E)-3-(2,3-二氯苯基)丙烯酸
英文别名:
2,3-DICHLOROCINNAMIC ACID;
2,3-dichloro-trans-cinnamic acid;
(2E)-3-(2,3-DICHLOROPHENYL)ACRYLIC ACID;
3-(2,3-dichlorophenyl)acrylic acid;
(E)-3-(2,3-dichloro-phenyl)-acrylic acid;
(E)-3-(2,3-Dichlorophenyl)-2-propenoic acid;
RARECHEM BK HC T314;
(E)-3-(2,3-dichlorophenyl)prop-2-enoic acid;
2,3-Dichlor-trans-zimtsaeure
精确分子量/精确质量:
215.97400
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:
MFCD01076352
InChI:
InChI=1/C9H6Cl2O2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-5H,(H,12,13)/b5-4+

物化性质展开↓

密度:
1.457g/cm3
熔点:
229-234ºC
沸点:
363ºC at 760 mmHg
闪点:
173.3ºC
折射率:
1.637
蒸汽压:
6.61E-06mmHg at 25°C
存储条件/存储方法:

储存在阴凉,干燥的地方

稳定性相关:

常温常压下稳定,避免接触强氧化物

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):229-234

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
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

合成路线查看所有的合成路线

  • 110-89-4

    哌啶

  • +

  • 6334-18-5

    2,3-二氯苯甲醛

  • ~92%

  • 20595-44-2

    2,3-二氯肉桂酸

  • 608-27-5

    2,3-二氯苯胺

  • +

  • 79-10-7

    丙烯酸

  • 20595-44-2

    2,3-二氯肉桂酸

  • 108-24-7

    乙酸酐

  • +

  • 6334-18-5

    2,3-二氯苯甲醛

  • 20595-44-2

    2,3-二氯肉桂酸

毒理性展开↓

生态数据:

防止化学品进入地面或排水系统

MSDS 展开↓

Name: 2 3-Dichlorocinnamic acid Material Safety Data Sheet
Synonym:
CAS: 20595-44-2
Section 1 - Chemical Product   MSDS Name:2 3-Dichlorocinnamic acid Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
20595-44-2 2,3-Dichlorocinnamic acid 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. 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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. 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# 20595-44-2: 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: Solid or liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C9H6Cl2O2
Molecular Weight: 217.1

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 20595-44-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3-Dichlorocinnamic 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# 20595-44-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 20595-44-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 20595-44-2 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:53.49

2、   摩尔体积(m3/mol)148.9

3、   等张比容(90.2K)403.7

4、   表面张力(dyne/cm)54.0

5、   极化率(10-24cm3)21.20

 

计算化学数据


1、 疏水参数计算参考值(XlogP:3.8

2、 氢键供体数量:0

3、 氢键受体数量:2

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:40.1

7、 重原子数量:13

8、 表面电荷:0

9、 复杂度:210

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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