对乙炔基己氧基苯

对乙炔基己氧基苯 基本信息
CAS号 79887-17-5 分子式 C14H18O
分子量 202.29200 精确质量  202.13600
PSA  9.23000 LogP  3.62700

基本信息 展开↓

CAS号:
79887-17-5
3D弹球模型:
立即前往扯扯看
分子式:
C14H18O
分子量:
202.29200
中文名称:
对乙炔基己氧基苯
英文名称:
1-ethynyl-4-hexoxybenzene
中文别名:
对乙炔基己氧基苯;
1-ETHYNYL-4-(HEXYLOXY)BENZENE;
1-乙炔-4-(己氧基)苯
英文别名:
1-ethynyl-4-hexoxybenzene;
p-n-hexyloxyphenylacetylene;
1-eth-1-ynyl-4-(hexyloxy)benzene;
Benzene,1-ethynyl-4-(hexyloxy);
[4-(hexyloxy)phenyl]acetylene;
(4-n-hexyloxyphenyl)acetylene;
1-ethynyl-4-(hexyloxy)benzene
精确分子量/精确质量:
202.13600
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。
InChI:
The Key: KBIJVGKRGIADQH-UHFFFAOYSA-N

物化性质展开↓

密度:
0.95g/cm3
熔点:
250-255°C
沸点:
288.6ºC at 760 mmHg
闪点:
123.3ºC
折射率:
1.508
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,避光保存。

稳定性相关:

远离氧化剂,光照,热,明火,高温,火花,静电电荷,其他点火源。

其它信息:

1.       性状:无色或者黄色液体。

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):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↓

危险类别码:
36/37/38
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。
:

合成路线查看所有的合成路线

  • 182412-16-4

    182412-16-4

  • ~93%

  • 79887-17-5

    对乙炔基己氧基苯

  • 5736-94-7

    4-正己氧基苯甲醛

  • +

  • 18107-18-1

    三甲基硅烷化重氮甲烷

  • ~90%

  • 79887-17-5

    对乙炔基己氧基苯

  • 123-08-0

    对羟基苯甲醛

  • 79887-17-5

    对乙炔基己氧基苯

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-(hexyloxy)benzene 97% Material Safety Data Sheet
Synonym: 4-n-Hexyloxyphenylacetylen
CAS: 79887-17-5
Section 1 - Chemical Product   MSDS Name:1-Eth-1-ynyl-4-(hexyloxy)benzene 97% Material Safety Data Sheet
Synonym:4-n-Hexyloxyphenylacetylen

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
79887-17-5 1-Eth-1-ynyl-4-(hexyloxy)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# 79887-17-5: 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: 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: C14H18O
Molecular Weight: 202

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# 79887-17-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Eth-1-ynyl-4-(hexyloxy)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# 79887-17-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 79887-17-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 79887-17-5 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↓

分子结构数据


1、   摩尔折射率:63.33

2、   摩尔体积m3/mol212.2

3、   等张比容90.2K522.1

4、   表面张力dyne/cm36.6

5、   介电常数:

6、   偶极距10-24cm3

7、   极化率:25.10

计算化学数据


1.疏水参数计算参考值(XlogP):4.5

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:7

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:15

8.表面电荷:0

9.复杂度:193

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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