3-乙酰氨基香豆素

3-乙酰氨基香豆素 基本信息
CAS号 779-30-6 分子式 C11H9NO3
分子量 203.19400 精确质量  203.05800
PSA  59.31000 LogP  1.82440

基本信息 展开↓

CAS号:
779-30-6
3D弹球模型:
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分子式:
C11H9NO3
分子量:
203.19400
中文名称:
3-乙酰氨基香豆素
英文名称:
N-(2-oxochromen-3-yl)acetamide
中文别名:
3-乙酰氨基香豆素;
黄藤素/巴马汀
英文别名:
N-(2-oxochromen-3-yl)acetamide;
3-(Acetylamino)coumarin;
3-acetamido-2H-chromen-2-one;
3-(N-acetyl)-aminocoumarin;
N-(2-Oxo-2H-chromen-3-yl)acetamide;
3-amino-2H-1-benzopyran-2-one;
3-Acetamidocoumarin
精确分子量/精确质量:
203.05800
极性分子表面积/PSA:
59.31000
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: XJYLCCJIDYSFMB-UHFFFAOYSA-N

物化性质展开↓

密度:
1.31g/cm3
熔点:
205-207 °C(lit.)
沸点:
482ºC at 760 mmHg
闪点:
245.3ºC
折射率:
1.604
存储条件/存储方法:

常温 ,避光,通风干燥处

稳定性相关:

常温常压下稳定

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):205-207

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:
2932209090
WGK_Germany:
3
德国有关水污染物质的分类清单
安全说明:
S22-S24/25

合成路线查看所有的合成路线

  • 90-02-8

    2-羟基苯甲醛

  • +

  • 543-24-8

    N-乙酰甘氨酸

  • ~83%

  • 779-30-6

    3-乙酰氨基香豆素

  • 60-35-5

    乙酰胺

  • +

  • 939-18-4

    3-bromochromen-2-one

  • ~61%

  • 779-30-6

    3-乙酰氨基香豆素

  • 24474-93-9

    2-甲基-5(4h)-噁唑酮

  • +

  • 90-02-8

    2-羟基苯甲醛

  • ~8%

  • 779-30-6

    3-乙酰氨基香豆素

毒理性展开↓

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 3-Acetamidocoumarin Material Safety Data Sheet
Synonym: None
CAS: 779-30-6
Section 1 - Chemical Product   MSDS Name:3-Acetamidocoumarin Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
779-30-6 3-Acetamidocoumarin >98 % 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:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
The toxicological properties of this substance have not been fully investigated.
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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
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:

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:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant 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, then place into a suitable container for disposal.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Keep container closed when not in use.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 779-30-6: 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 and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
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: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 206 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: C11H9NO3
Molecular Weight: 203.20

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidants.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 779-30-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Acetamidocoumarin - 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.
WGK (Water Danger/Protection)
CAS# 779-30-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 779-30-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 779-30-6 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:2932209090

概述:
2932209090. 其他内酯. 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:
2932209090. other lactones. 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


 

计算化学数据


1.疏水参数计算参考值(XlogP):1.3

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:1

5.互变异构体数量:2

6.拓扑分子极性表面积55.4

7.重原子数量:15

8.表面电荷:0

9.复杂度:322

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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