4,5-二甲氧基-2-硝基肉桂酸

4,5-二甲氧基-2-硝基肉桂酸 基本信息
CAS号 20567-38-8 分子式 C11H11NO6
分子量 253.20800 精确质量  253.05900
PSA  101.58000 LogP  2.23300

基本信息 展开↓

CAS号:
20567-38-8
3D弹球模型:
立即前往扯扯看
分子式:
C11H11NO6
分子量:
253.20800
中文名称:
4,5-二甲氧基-2-硝基肉桂酸
英文名称:
4,5-DIMETHOXY-2-NITROCINNAMIC ACID
中文别名:
4,5-二甲氧基-2-硝基肉桂酸;
4,5-二甲基-2-硝基肉桂酸
英文别名:
4,5-DIMETHOXY-2-NITROCINNAMIC ACID;
RARECHEM BK HW 0176;
4,5-Dimethoxy-2-nitrociamic acid;
4,5-Dimethoxy-2-nitrocinnamic acid;
3-(4,5-DIMETHOXY-2-NITROPHENYL)ACRYLIC ACID;
6-nitro-3.4-dimethoxy-trans-cinnamic acid;
2-nitro-4,5-dimethoxycinnamic acid;
6-nitro-3,4-dimethoxycinnamic acid;
6-Nitro-3.4-dimethoxy-trans-zimtsaeure;
2-Nitro-4,5-dimethoxy-trans-cinnamic acid;
3,4-DIMETHOXY-6-NITROCINNAMIC ACID
精确分子量/精确质量:
253.05900
极性分子表面积/PSA:
101.58000
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:
MFCD00017017
InChI:
InChI=1/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)/p-1/b4-3+

物化性质展开↓

外观与性状:
黄色至绿色粉末
密度:
1.369g/cm3
熔点:
293 °C (dec.)(lit.)
沸点:
482.9ºC at 760mmHg
闪点:
245.8ºC
折射率:
1.604
蒸汽压:
3.9E-10mmHg at 25°C
存储条件/存储方法:

放入紧密的贮藏器内,储存在阴凉,干燥的地方

稳定性相关:

避免接触强氧化剂

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):293

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:
2918990090
WGK_Germany:
3
德国有关水污染物质的分类清单
安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 14737-89-4

    3,4-二甲氧基肉酸酸

  • 20567-38-8

    4,5-二甲氧基-2-硝基肉桂酸

  • +

  • 118509-95-8

    (E)-1,2-dimethoxy-4-nitro-5-(2-nitroethenyl)benzene

  • 14737-89-4

    3,4-二甲氧基肉酸酸

  • +

  • 7697-37-2

    硝酸

  • +

  • 64-19-7

    乙酸

  • 20567-38-8

    4,5-二甲氧基-2-硝基肉桂酸

  • 14737-89-4

    3,4-二甲氧基肉酸酸

  • 20567-38-8

    4,5-二甲氧基-2-硝基肉桂酸

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: 4 5-Dimethoxy-2-Nitrocinnamic Acid 97% Material Safety Data Sheet
Synonym: 3-(4,5-Dimethoxy-2-Nitrophenyl)acrylic Acid
CAS: 20567-38-8
Section 1 - Chemical Product   MSDS Name:4 5-Dimethoxy-2-Nitrocinnamic Acid 97% Material Safety Data Sheet
Synonym:3-(4,5-Dimethoxy-2-Nitrophenyl)acrylic Acid

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
20567-38-8 4,5-Dimethoxy-2-Nitrocinnamic Acid 97% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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. 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:

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. 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 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# 20567-38-8: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: > 270 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: C11H11NO6
Molecular Weight: 253.21

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.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 20567-38-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4,5-Dimethoxy-2-Nitrocinnamic 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
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# 20567-38-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 20567-38-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 20567-38-8 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:2918990090

概述:
2918990090. 其他含其他附加含氧基羧酸(包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物). 增值税率:17.0%. 退税率:13.0%. 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
摘要/Summary:
2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . 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:63.60

2、   摩尔体积(m3/mol)184.8

3、   等张比容(90.2K)500.8

4、   表面张力(dyne/cm)53.8

5、   极化率(10-24cm3)25.21

计算化学数据


1、 疏水参数计算参考值(XlogP:2.3

2、 氢键供体数量:0

3、 氢键受体数量:6

4、 可旋转化学键数量:3

5、 互变异构体数量:

6、 拓扑分子极性表面积(TPSA:102

7、 重原子数量:18

8、 表面电荷:0

9、 复杂度:331

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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