2-(苯并[d]噁唑-2-基)丙二醛

2-(苯并[d]噁唑-2-基)丙二醛 基本信息
CAS号 40071-07-6 分子式 C10H7NO3
分子量 189.16700 精确质量  189.04300
PSA  60.17000 LogP  1.30920

基本信息 展开↓

CAS号:
40071-07-6
3D弹球模型:
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分子式:
C10H7NO3
分子量:
189.16700
中文名称:
2-(苯并[d]噁唑-2-基)丙二醛
英文名称:
2-(1,3-benzoxazol-2-yl)propanedial
中文别名:
2-(苯并[d]噁唑-2-基)丙二醛;
2-(2-苯并恶唑基)丙二醛
英文别名:
2-(1,3-benzoxazol-2-yl)propanedial;
2-(benzo[d]oxazol-2-yl)malondialdehyde;
2-(2-benzoxazolyl)malonaldehyde;
1,3-benzoxazol-2-ylpropanedial;
1,3-benzoxazol-2-ylmalonaldehyde;
2-(Benzo[d]oxazol-2-yl)malonaldehyde;
2-benzoxazol-2-ylpropane-1,3-dial;
2-(benzoxazol-2-yl)malondialdehyde;
2-benzoxazolylmalonaldehyde;
2-(1,3-benzoxazol-2-yl)malonaldehyde;
benzooxazol-2-yl-malonaldehyde;
2-(2-Benzoxazolyl)malondialdehyde
精确分子量/精确质量:
189.04300
极性分子表面积/PSA:
60.17000
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。
InChI:
The Key: MEERYQZEXZMOGC-UHFFFAOYSA-N

物化性质展开↓

密度:
1.311g/cm3
熔点:
222-230 °C
沸点:
263ºC at 760mmHg
闪点:
112.8ºC
折射率:
1.595
存储条件/存储方法:

 

 密闭于阴凉干燥环境中

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):222-230

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

海关代码:
2934999090
危险类别码:
34
安全说明:
S45-S36/37/39-S25
安全标志:
S25:避免接触眼睛。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 95-21-6

    2-甲基苯并唑

  • +

  • 68-12-2

    N,N-二甲基甲酰胺

  • 40071-07-6

    2-(苯并[d]噁唑-2-基)丙二醛

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: 2-(2-Benzoxazolyl)malondialdehyde Material Safety Data Sheet
Synonym: Non
CAS: 40071-07-6
Section 1 - Chemical Product   MSDS Name:2-(2-Benzoxazolyl)malondialdehyde Material Safety Data Sheet
Synonym:Non

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
40071-07-6 2-(2-Benzoxazolyl)malondialdehyde 100.0 unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation.
Chronic:
No information found.

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 immediately. 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 immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.
Antidote: None reported.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
Containers can build up pressure if exposed to heat and/or fire. As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Dusts at sufficient concentrations can form explosive mixtures with air. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Forms peroxides of unknown stability.
Extinguishing Media:
Use water spray to cool fire-exposed containers. 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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Use only in a chemical fume hood. Wash clothing before reuse. If peroxide formation is suspected, do not open or move container. Discard contaminated shoes.
Storage:
Do not store in direct sunlight. Keep container closed when not in use. 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# 40071-07-6: 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. 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: Odorless.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 230 - 232 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:
Specific Gravity/Density:
Molecular Formula:
Molecular Weight: 189.17

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions. Materials containing similar functional groups can decompose at elevated temperatures. On long term storage, substances with similar functional groups form explosive peroxides.
Conditions to Avoid:
Incompatible materials, excess heat.
Incompatibilities with Other Materials:
None reported.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: May occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 40071-07-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(2-Benzoxazolyl)malondialdehyde - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 25 Avoid contact with eyes.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 40071-07-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 40071-07-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 40071-07-6 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:2934999090

概述:
2934999090. 其他杂环化合物. 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:20.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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: 49.04

2   摩尔体积m3/mol144.2

3   等张比容(90.2K):392.0

4   表面张力dyne/cm54.5

5   极化率10-24cm319.44

计算化学数据


1.疏水参数计算参考值(XlogP):0.9

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:3

6.拓扑分子极性表面积60.2

7.重原子数量:14

8.表面电荷:0

9.复杂度:223

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:0

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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