4-乙炔基苯甲醚

4-乙炔基苯甲醚 基本信息
CAS号 768-60-5 分子式 C9H8O
分子量 132.15900 精确质量 　132.05800
PSA 　9.23000 LogP 　1.67650
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
768-60-5
3D弹球模型：
立即前往扯扯看
分子式：
C9H8O
分子量：
132.15900
中文名称：
4-乙炔基苯甲醚
英文名称：
4-Ethynylanisole
中文别名：
4-乙炔基苯甲醚;
1-乙炔-4-甲氧基苯;
4-甲氧基苯乙炔;
1-乙炔基-4-茴香醚
英文别名：
4-Ethynylanisole;
1-ethynyl-4-methoxybenzene;
P-ETHYNYLANISOLE;
Anisylacetylene;
p-Methoxyphenylethyne;
p-methoxyphenylacetylene;
4-Ethynylmethoxybenzene;
4-ethynyl-1-methoxy-benzene
精确分子量/精确质量：
132.05800
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：
MFCD00168815
PubChem：
24852402
InChI：
The Key: KBIAVTUACPKPFJ-UHFFFAOYSA-N

物化性质展开↓

外观与性状：
淡黄色油状
密度：
1.019 g/mL at 25 °C(lit.)
熔点：
28-29 °C(lit.)
沸点：
87-91 °C11 mm Hg(lit.)
闪点：
180 °F
折射率：
n20/D 1.563(lit.)
存储条件/存储方法：

保持容器密封，储存在阴凉，干燥的地方

稳定性相关：

常温常压下稳定，避免氧化剂接触

其它信息：

1.       性状：未确定

2.       密度（g/mL,25/4℃）：1.019 g/mL

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：28-29 °C

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC, 11 mm Hg）：87-91 °C

7.       折射率：n20/D 1.563

8.       闪点（º F）：180 °F

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↓

包装等级：
II
海关代码：
2909309090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R22
安全说明：
S24/25
安全标志：
S24/25:防止皮肤和眼睛接触。
危险标志：
Xn:Harmful;

合成路线查看所有的合成路线

  • 3989-14-8

    (4-甲氧基苯乙炔基)三甲基硅烷

  • →

    ~99%

  • 768-60-5

    4-乙炔基苯甲醚

  • 84384-30-5

    1-(3-hydroxy-3-methylbut-1-ynyl)-4-methoxybenzene

  • →

    ~97%

  • 768-60-5

    4-乙炔基苯甲醚

  • 696-62-8

    4-碘苯甲醚

  • +

  • 4301-14-8

    乙炔基溴化镁

  • →

    ~95%

  • 768-60-5

    4-乙炔基苯甲醚

化学图谱

  1. 4-乙炔基苯甲醚红外图谱(IR1)

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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-methoxybenzene 97% Material Safety Data Sheet
Synonym: 4-Methoxyphenylacetylen
CAS: 768-60-5
Section 1 - Chemical Product   MSDS Name:1-Eth-1-ynyl-4-methoxybenzene 97% Material Safety Data Sheet
Synonym:4-Methoxyphenylacetylen
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
768-60-5 1-Eth-1-ynyl-4-methoxybenzene 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. Combustible solid.
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:
Keep away from sources of ignition. 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# 768-60-5: 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: colorless to yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 87 - 91 deg C @11mmHg
Freezing/Melting Point: 28 - 30 deg C
Autoignition Temperature: Not available.
Flash Point: 82 deg C ( 179.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.019
Molecular Formula: C9H8O
Molecular Weight: 132
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 768-60-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Eth-1-ynyl-4-methoxybenzene - 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# 768-60-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 768-60-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 768-60-5 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：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：40.17

2、   摩尔体积（m3/mol）：130.0

3、   等张比容（90.2K）：321.7

4、   表面张力（dyne/cm）：37.4

5、   介电常数：

6、   偶极距（10-24cm3）：

7、   极化率：15.92

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:2

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:10

8.表面电荷:0

9.复杂度:134

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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