反式-2,4-二氯苯乙烯酸

反式-2,4-二氯苯乙烯酸 基本信息
CAS号 1201-99-6 分子式 C9H6Cl2O2
分子量 217.04900 精确质量  215.97400
PSA  37.30000 LogP  3.09120

等价的CAS号:

1201-99-6,20595-45-3,20595-46-4

基本信息 展开↓

CAS号:
1201-99-6
3D弹球模型:
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分子式:
C9H6Cl2O2
分子量:
217.04900
中文名称:
反式-2,4-二氯苯乙烯酸
英文名称:
Trans-2,4-Dichlorocinnamic Acid
中文别名:
反式-2,4-二氯苯乙烯酸;
2,4-二氯肉桂酸
英文别名:
Trans-2,4-Dichlorocinnamic Acid;
2,4-Dichlorocinnamic acid;
trans-2,4-Dichlorocinnamicacid
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。
EINECS:
214-860-1
InChI:
InChI=1/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/p-1/b4-2+

生产制备方法及用途展开↓

制备方法


有机合成中间体,我国GB-2760-96规定肉桂酸为允许使用的食用香料,主要用于配制香辛料,樱桃,杏,蜜蜂等型香料.亦可用于新鲜水果蔬菜的防腐.作为有机合成中间体,主要用于医药行业,可用于生产阿斯巴甜的主原料L-苯丙氨酸,也是用来制备用于因膀胱过度兴奋引起的尿频的药物毒蕈碱受体拮抗剂托特罗定.抗肿瘤药多紫杉醇的制备也有用到肉桂酸.还可用于制造局部麻醉剂,杀菌剂,止血药等.在农药方面,可作为生长促进剂和长效杀菌剂而用于果品和蔬菜的防腐。

用途简介


物化性质展开↓

密度:
1.457g/cm3
熔点:
233-237ºC
沸点:
359.4ºC at 760mmHg
闪点:
171.2ºC
蒸汽压:
8.61E-06mmHg at 25°C
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。

稳定性相关:

避免与不相容材料接触。

与强氧化剂反应。

其它信息:

 

1.      性状:白色固体

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):233-235

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,12mmHg):未确定

7.      折射率(n20/D):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,55ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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:不溶于水

安全信息展开↓

危险类别码:
R37/38
安全说明:
S28
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

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    反式-2,4-二氯苯乙烯酸

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  • ~75%

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GD8575000
CHEMICAL NAME :
Cinnamic acid, 2,4-dichloro-
CAS REGISTRY NUMBER :
1201-99-6
LAST UPDATED :
199206
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H6-Cl2-O2
MOLECULAR WEIGHT :
217.05
WISWESSER LINE NOTATION :
QV1U1R BG DG

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - other changes
REFERENCE :
CBCCT* "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. (National Academy of Science Library, 2101 Constitution Ave., NW, Washington, DC 20418) Volume(issue)/page/year: 4,377,1952
毒理学数据:

1、急性毒性:小鼠经腹腔LDLo500mg/kg

生态数据:

对环境有危害,对水体有污染,禁止进入水体。

MSDS 展开↓

Name: Trans-2 4-Dichlorocinnamic Acid 98% Material Safety Data Sheet
Synonym: 3-(2,4-Dichlorophenyl)-2-Propenoic Acid
CAS: 1201-99-6
Section 1 - Chemical Product   MSDS Name:Trans-2 4-Dichlorocinnamic Acid 98% Material Safety Data Sheet
Synonym:3-(2,4-Dichlorophenyl)-2-Propenoic Acid

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1201-99-6 Trans-2,4-Dichlorocinnamic Acid 98 214-860-1
Hazard Symbols: XI
Risk Phrases: 37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
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. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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.

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 agent most appropriate to extinguish fire. 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:
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.
Storage:
Store in a cool, dry place. 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# 1201-99-6: 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: Powder
Color: white
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 233.00 - 235.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H6Cl2O2
Molecular Weight: 217.05

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, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1201-99-6: GD8575000 LD50/LC50:
Not available.
Carcinogenicity:
Trans-2,4-Dichlorocinnamic Acid - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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 37/38 Irritating to respiratory system and skin.
Safety Phrases:
S 28 After contact with skin, wash immediately
with...
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 1201-99-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1201-99-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1201-99-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

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:2

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:13

8、   表面电荷:0

9、   复杂度:216

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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