5-(4-溴苯基)异噁唑

5-(4-溴苯基)异噁唑 基本信息
CAS号 7064-31-5 分子式 C9H6BrNO
分子量 224.05400 精确质量  222.96300
PSA  26.03000 LogP  3.10410

基本信息 展开↓

CAS号:
7064-31-5
3D弹球模型:
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分子式:
C9H6BrNO
分子量:
224.05400
中文名称:
5-(4-溴苯基)异噁唑
英文名称:
5-(4-bromophenyl)-1,2-oxazole
中文别名:
5-(4-溴苯基)异噁唑;
5-(4-溴苯基)异恶唑
英文别名:
5-(4-bromophenyl)-1,2-oxazole;
5-(p-Bromphenyl)-isoxazol;
5-(4-Bromophenyl)isoxazole
精确分子量/精确质量:
222.96300
极性分子表面积/PSA:
26.03000
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:
MFCD02183532
InChI:
The Key: AVMMSHZGFRWLRI-UHFFFAOYSA-N

物化性质展开↓

密度:
1.524g/cm3
熔点:
116ºC
沸点:
333ºC at 760mmHg
折射率:
1.708
其它信息:

一、物性数据

性状:不可用

密度(g/mL,25/4): 不可用

相对蒸汽密度(g/mL,空气=1)不可用

熔点(ºC):114

沸点(ºC,常压):不可用

沸点(ºC,5.2kPa): 不可用

折射率: 不可用

闪点(ºC): 不可用

比旋光度(º): 不可用

自燃点或引燃温度(ºC): 不可用

蒸气压(kPa,25ºC): 不可用

饱和蒸气压(kPa,60ºC): 不可用

燃烧热(KJ/mol):不可用

临界温度(ºC): 不可用

临界压力(KPa): 不可用

油水(辛醇/水)分配系数的对数值:不可用 

爆炸上限(%,V/V):不可用

爆炸下限(%,V/V): 不可用

溶解性:不可用

安全信息展开↓

海关代码:
2934999090
危险类别码:
36/37/38
安全说明:
S24/25
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

合成路线查看所有的合成路线

  • 73387-60-7

    1-(4-溴苯基)-3-(二甲基氨基)-2-丙烯-1-酮

  • ~78%

  • 7064-31-5

    5-(4-溴苯基)异噁唑

  • 73387-60-7

    1-(4-溴苯基)-3-(二甲基氨基)-2-丙烯-1-酮

  • ~74%

  • 7064-31-5

    5-(4-溴苯基)异噁唑

  • +

  • 13484-04-3

    3-(4-溴苯基)异噁唑

毒理性

毒理学数据:

二、毒理学数据:

急性毒性:不可用 。

生态数据:

三、生态学数据:

1、其它有害作用: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: 5-(4-Bromophenyl)isoxazole 97% Material Safety Data Sheet
Synonym:
CAS: 7064-31-5
Section 1 - Chemical Product   MSDS Name:5-(4-Bromophenyl)isoxazole 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
7064-31-5 5-(4-Bromophenyl)isoxazole 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# 7064-31-5: 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: beige
Odor: perceptible odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 116 - 117 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: C9H6BrNO
Molecular Weight: 224

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 7064-31-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-(4-Bromophenyl)isoxazole - 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# 7064-31-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 7064-31-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7064-31-5 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:48.92

2   摩尔体积m3/mol146.9

3   等张比容(90.2K):379.2

4   表面张力dyne/cm44.4

5   极化率10-24cm319.39

计算化学数据


1.疏水参数计算参考值(XlogP):2.7

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积26

7.重原子数量:12

8.表面电荷:0

9.复杂度:146

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

上下游相关产品

上游产品

  • 73387-60-7

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  • 99-90-1

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  • 14153-75-4

    3-(4-bromophenyl)-3-oxopropanal

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