5-溴乙酰-3-异苯唑

5-溴乙酰-3-异苯唑 基本信息
CAS号 14731-14-7 分子式 C11H8BrNO2
分子量 266.09100 精确质量  264.97400
PSA  43.10000 LogP  2.91920

基本信息 展开↓

CAS号:
14731-14-7
3D弹球模型:
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分子式:
C11H8BrNO2
分子量:
266.09100
中文名称:
5-溴乙酰-3-异苯唑
英文名称:
2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
中文别名:
5-溴乙酰-3-异苯唑;
2-溴-1-(3-苯基异恶唑)乙基-1-酮;
2-溴-1-(3-苯基异唑-5-基)乙烷-1-酮;
5-(溴乙酰基)-3-苯基异噁唑;
2-溴-1-(3-苯基异噻唑-5-基)乙酮
英文别名:
2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone;
2-bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one;
5-(Bromoacetyl)-3-phenylisoxazole;
2-Bromo-1-(3-Phenyl-1,2-Oxazol-5-Yl)Ethan-1-One;
2-bromo-1-(3-phenylisoxazol-5-yl)ethanone
精确分子量/精确质量:
264.97400
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。
InChI:
The Key: XTBXGZOVSCTNEC-UHFFFAOYSA-N

物化性质展开↓

密度:
1.516g/cm3
熔点:
109 °C
沸点:
416.8ºC at 760mmHg
闪点:
205.9ºC
折射率:
1.587
蒸汽压:
3.73E-07mmHg at 25°C
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):109

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:
2934999090
危险类别码:
R36/37/38
安全说明:
S26-S36/37/39
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。
:
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 2048-69-3

    1-(3-苯基异噁唑-5-基)乙酮

  • ~88%

  • 14731-14-7

    5-溴乙酰-3-异苯唑

  • 698-16-8

    邻氯苯甲醛肟

  • 14731-14-7

    5-溴乙酰-3-异苯唑

  • 14776-02-4

    5-(2-羟基乙基)-3-苯基异噁唑

  • 14731-14-7

    5-溴乙酰-3-异苯唑

MSDS 展开↓

Name: 2-Bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one 95+% Material Safety Data Sheet
Synonym: 5-(Bromoacetyl)-3-phenylisoxazol
CAS: 14731-14-7
Section 1 - Chemical Product   MSDS Name:2-Bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one 95+% Material Safety Data Sheet
Synonym:5-(Bromoacetyl)-3-phenylisoxazol

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
14731-14-7 2-Bromo-1-(3-phenylisoxazol-5-yl)ethan 95+% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
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# 14731-14-7: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 110 - 113 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: C11H8BrNO2
Molecular Weight: 266

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases, amines, halogenated agents, halogens.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 14731-14-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-1-(3-phenylisoxazol-5-yl)ethan-1-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: XI
Risk Phrases:
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 36/39 Wear suitable protective clothing and
eye/face protection.
WGK (Water Danger/Protection)
CAS# 14731-14-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 14731-14-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 14731-14-7 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


五、分子性质数据:

1、   摩尔折射率:58.99

2、   摩尔体积(m3/mol):175.4

3、   等张比容(90.2K):466.0

4、   表面张力(dyne/cm):49.8

5、   极化率10-24cm3):23.38

计算化学数据


1.疏水参数计算参考值(XlogP):2.8

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:3

5.互变异构体数量:2

6.拓扑分子极性表面积43.1

7.重原子数量:15

8.表面电荷:0

9.复杂度:229

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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