1-氮杂呫吨酮

1-氮杂呫吨酮 基本信息
CAS号 6537-46-8 分子式 C12H7NO2
分子量 197.18900 精确质量  197.04800
PSA  43.10000 LogP  2.34120

基本信息 展开↓

CAS号:
6537-46-8
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分子式:
C12H7NO2
分子量:
197.18900
中文名称:
1-氮杂呫吨酮
英文名称:
1-AZAXANTHONE
中文别名:
1-氮杂呫吨酮;
1-氮杂吨酮;
5H-色烯并[2,3-b]吡啶-5-酮
英文别名:
1-AZAXANTHONE;
5-oxo-5H-benzopyrano<2,3-b>pyridine;
5H-<1>benzopyrano<2,3-b>pyridin-5-one;
BUTTPARK 9657-97
精确分子量/精确质量:
197.04800
极性分子表面积/PSA:
43.10000
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:
MFCD00052253
EINECS:
000-000-0
BRN:
8657
InChI:
The Key: KWFWIGXYOMVRSA-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
固体
密度:
1.342g/cm3
熔点:
180-182°C
沸点:
380.6ºC at 760 mmHg
闪点:
184ºC
折射率:
1.651

安全信息展开↓

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

  • 131674-49-2

    131674-49-2

  • ~99%

  • 6537-46-8

    1-氮杂呫吨酮

  • 86580-60-1

    1-(2-chloropyridin-3-yl)-(2-methoxyphenyl)methanone

  • ~91%

  • 6537-46-8

    1-氮杂呫吨酮

  • 35620-71-4

    2-苯氧基烟酸

  • ~74%

  • 6537-46-8

    1-氮杂呫吨酮

MSDS 展开↓

Name: 5H-chromeno[2 3-b]pyridin-5-one 97% Material Safety Data Sheet
Synonym: 1-Azaxanthon
CAS: 6537-46-8
Section 1 - Chemical Product   MSDS Name:5H-chromeno[2 3-b]pyridin-5-one 97% Material Safety Data Sheet
Synonym:1-Azaxanthon

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
6537-46-8 5H-Chromeno[2,3-b]pyridin-5-one 97% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
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:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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.
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:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 6537-46-8: Personal Protective Equipment Eyes: Not available.
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: tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 180 - 182 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: C12H7NO2
Molecular Weight: 197

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 6537-46-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5H-Chromeno[2,3-b]pyridin-5-one - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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# 6537-46-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6537-46-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6537-46-8 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):2.2

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:0

5.互变异构体数量:无

6.拓扑分子极性表面积39.2

7.重原子数量:15

8.表面电荷:0

9.复杂度:266

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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