2-硝基肉桂醛

2-硝基肉桂醛 基本信息
CAS号 1466-88-2 分子式 C9H7NO3
分子量 177.15700 精确质量  177.04300
PSA  62.89000 LogP  2.33010

基本信息 展开↓

CAS号:
1466-88-2
3D弹球模型:
立即前往扯扯看
分子式:
C9H7NO3
分子量:
177.15700
中文名称:
2-硝基肉桂醛
英文名称:
2-Nitrophenylacrolein
中文别名:
2-硝基肉桂醛;
邻硝基肉桂醛;
3-(2-硝基苯基)-2-丙烯醛;
3-(2-硝基苯基)丙烯醛
英文别名:
2-Nitrophenylacrolein;
3-(2-Nitrophenyl)-2-propenal;
o-Nitrocinnamaldehyde;
3-(2-nitrophenyl)prop-2-enal;
3-(2-Nitrophenyl)acrylaldehyde;
2-NitrocinnaMaldehyde
精确分子量/精确质量:
177.04300
极性分子表面积/PSA:
62.89000
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:
MFCD00007188
EINECS:
215-988-0
PubChem:
24897505
BRN:
908376
InChI:
InChI=1/C9H7NO3/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-7H/b5-3+

物化性质展开↓

外观与性状:
淡黄色至黄色-棕色晶体或粉末
密度:
1.269g/cm3
熔点:
125-126ºC
沸点:
348.1ºC at 760mmHg
闪点:
178.1ºC
折射率:
1.617
蒸汽压:
5.15E-05mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

 

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应,避免氧化物

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):127-129

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:
2913000090
危险类别码:
R36/37/38
安全说明:
S26-S37/39
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 133473-26-4

    3-(2-硝基-苯基)-丙醛

  • ~79%

  • 1466-88-2

    2-硝基肉桂醛

  • 108-05-4

    醋酸乙烯酯

  • +

  • 552-89-6

    邻硝基苯甲醛

  • ~73%

  • 1466-88-2

    2-硝基肉桂醛

  • 90104-63-5

    Benzene, 1-(2-methoxycyclopropyl)-2-nitro-, trans-

  • ~72%

  • 1466-88-2

    2-硝基肉桂醛

  • +

  • 90104-64-6

    5-methoxy-3-(2-nitrophenyl)-Δ2-oxazoline

化学图谱

  1. 邻硝基肉桂醛质谱(MS)

  2. 邻硝基肉桂醛红外图谱(IR1)

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毒理性展开↓

生态数据:

对是水稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: o-Nitrocinnamaldehyde Material Safety Data Sheet
Synonym: None
CAS: 1466-88-2
Section 1 - Chemical Product   MSDS Name:o-Nitrocinnamaldehyde Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1466-88-2 o-Nitrocinnamaldehyde ca. 100 215-988-0
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.Air sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation.
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:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. 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 if cough or other symptoms appear.
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.
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:
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 breathing dust, vapor, mist, or gas. 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. Keep refrigerated. (Store below 4C/39F.)

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# 1466-88-2: 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:
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
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 124 - 126 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: slightly soluble
Specific Gravity/Density:
Molecular Formula: C9H7NO3
Molecular Weight: 177.16

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation, exposure to air.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1466-88-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
o-Nitrocinnamaldehyde - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 1466-88-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1466-88-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1466-88-2 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:2913000090

概述:
2913000090 品目2912所列产品的其他衍生物〔指卤化,磺化,硝化或亚硝化的衍生物〕. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
HS: 2913000090 halogenated, sulphonated, nitrated or nitrosated derivatives of products of heading 2912 Educational tariff:17.0% Tax rebate rate:9.0% Regulatory conditions:none Most favored nation tariff:5.5% 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:48.87

2、   摩尔体积m3/mol139.5

3、   等张比容90.2K374.5

4、   表面张力dyne/cm51.8

5、   介电常数:无可用

6、   偶极距10-24cm3:无可用

7、   极化率:19.37

计算化学数据


1、   疏水参数计算参考值(XlogP):1.4

2、   氢键供体数量:0

3、   氢键受体数量:3

4、   可旋转化学键数量:2

5、   拓扑分子极性表面积(TPSA):60.2

6、   重原子数量:13

7、   表面电荷:0

8、   复杂度:219

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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