4-乙炔基苯戊醚

4-乙炔基苯戊醚 基本信息
CAS号 79887-16-4 分子式 C13H16O
分子量 188.26600 精确质量  188.12000
PSA  9.23000 LogP  3.23690

基本信息 展开↓

CAS号:
79887-16-4
3D弹球模型:
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分子式:
C13H16O
分子量:
188.26600
中文名称:
4-乙炔基苯戊醚
英文名称:
1-Eth-1-ynyl-4-(pentyloxy)benzene
中文别名:
4-乙炔基苯戊醚;
4-正戊氧基苯乙酰;
4-正戊氧基苯乙炔
英文别名:
1-Eth-1-ynyl-4-(pentyloxy)benzene;
1-ethynyl-4-pentyloxybenzene;
4-n-pentoxyphenylacetylene;
4-n-Pentylphenylacetylene;
4-N-PENTYLOXYPHENYLACETYLENE
精确分子量/精确质量:
188.12000
极性分子表面积/PSA:
9.23000
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:
MFCD00173877
InChI:
InChI=1/C13H16O/c1-3-5-6-11-14-13-9-7-12(4-2)8-10-13/h2,7-10H,3,5-6,11H2,1H3

物化性质展开↓

密度:
0.96 g/cm3
沸点:
113-115°C/2mm
闪点:
113-115°C/2mm
折射率:
1.527
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处。储存的地方必须远离氧化剂。

稳定性相关:

远离氧化物

其它信息:

1.       性状:无色至灰黄色粉末。

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):未确定

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):>110

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:不能溶于水。

安全信息展开↓

海关代码:
2909309090
安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 540492-15-7

    1-(4-n-pentyloxyphenyl)-2-trimethylsilylacetylene

  • ~84%

  • 79887-16-4

    4-乙炔基苯戊醚

  • 628-17-1

    1-碘戊烷

  • 79887-16-4

    4-乙炔基苯戊醚

  • 106-41-2

    4-溴苯酚

  • 79887-16-4

    4-乙炔基苯戊醚

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: 1-Eth-1-ynyl-4-(pentyloxy)benzene 97% Material Safety Data Sheet
Synonym: 4-n-Pentyloxyphenylacetylen
CAS: 79887-16-4
Section 1 - Chemical Product   MSDS Name:1-Eth-1-ynyl-4-(pentyloxy)benzene 97% Material Safety Data Sheet
Synonym:4-n-Pentyloxyphenylacetylen

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
79887-16-4 1-Eth-1-ynyl-4-(pentyloxy)benzene 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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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# 79887-16-4: 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: Liquid
Color: colorless to yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C13H16O
Molecular Weight: 188

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 79887-16-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Eth-1-ynyl-4-(pentyloxy)benzene - 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# 79887-16-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 79887-16-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 79887-16-4 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:2909309090

概述:
2909309090 其他芳香醚及其卤化衍生物、磺化、硝化衍生物(包括亚硝化衍生物)。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

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:58.70

2、   摩尔体积m3/mol195.8

3、   等张比容90.2K482.0

4、   表面张力dyne/cm36.6

5、   介电常数:

6、   偶极距10-24cm3

7、   极化率:23.27

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积9.2

7.重原子数量:14

8.表面电荷:0

9.复杂度:181

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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