3-氰基-4-甲基香豆素

3-氰基-4-甲基香豆素 基本信息
CAS号 24526-69-0 分子式 C11H7NO2
分子量 185.17900 精确质量  185.04800
PSA  54.00000 LogP  1.97308

基本信息 展开↓

CAS号:
24526-69-0
3D弹球模型:
立即前往扯扯看
分子式:
C11H7NO2
分子量:
185.17900
中文名称:
3-氰基-4-甲基香豆素
英文名称:
4-methyl-2-oxochromene-3-carbonitrile
中文别名:
3-氰基-4-甲基香豆素
英文别名:
4-methyl-2-oxochromene-3-carbonitrile;
4-methylcoumarin-3-carbonitrile;
3-cyano-4-methyl-2H-chromen-2-one;
4-methyl-2-oxo-benzo[b]pyran-3-carbonitrile;
Coumarine,3-cyano-4-methyl;
3-Cyano-4-methylcoumarin;
4-Methyl-2-oxo-2H-chromene-3-carbonitrile
精确分子量/精确质量:
185.04800
极性分子表面积/PSA:
54.00000
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:
MFCD00486386
PubChem:
24867463
InChI:
The Key: FFBLBFMTKGSSPY-UHFFFAOYSA-N

物化性质展开↓

密度:
1.29g/cm3
熔点:
192-195 °C (dec.)(lit.)
沸点:
352.2ºC at 760mmHg
闪点:
168.1ºC
折射率:
1.601
蒸汽压:
3.9E-05mmHg at 25°C
存储条件/存储方法:

 

 密封于阴凉干燥环境中

稳定性相关:

 

常温常压下稳定

避免氧化剂

其它信息:

 

1.       性状:不确定

2.       密度(g/mL,25/4):不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):192-195

5.       沸点(ºC,常压):不确定

6.       沸点(ºC,5.2kPa):不确定

7.       折射率:不确定

8.       闪点(ºC):不确定

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

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
危险类别码:
20/21/22
安全说明:
S26-S36
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 41078-17-5

    2-Imino-3-methyl-2H-1-benzopyran-3-carbonitrile

  • ~99%

  • 24526-69-0

    3-氰基-4-甲基香豆素

  • 118-93-4

    2'-羟基苯乙酮

  • +

  • 107-91-5

    氰乙酰胺

  • ~96%

  • 24526-69-0

    3-氰基-4-甲基香豆素

  • 118-93-4

    2'-羟基苯乙酮

  • +

  • 109-77-3

    丙二腈

  • ~90%

  • 24526-69-0

    3-氰基-4-甲基香豆素

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: 3-Cyano-4-methylcoumarin Material Safety Data Sheet
Synonym:
CAS: 24526-69-0
Section 1 - Chemical Product   MSDS Name:3-Cyano-4-methylcoumarin Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
24526-69-0 3-Cyano-4-methylcoumarin unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes 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:
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. 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.
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:
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# 24526-69-0: 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: light green
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 191 - 193 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: C11H7NO2
Molecular Weight: 185.18

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 24526-69-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Cyano-4-methylcoumarin - 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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 24526-69-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 24526-69-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 24526-69-0 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


1摩尔折射率:不确定

2、   摩尔体积(cm3/mol):不确定       

3、   等张比容(90.2K):不确定
4、   表面张力(dyne/cm):不确定

5、   极化率:不确定

计算化学数据


1.疏水参数计算参考值(XlogP):1.8

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50.1

7.重原子数量:14

8.表面电荷:0

9.复杂度:348

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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