3-甲氧基苯乙酸甲酯

3-甲氧基苯乙酸甲酯 基本信息
CAS号 18927-05-4 分子式 C10H12O3
分子量 180.20000 精确质量 　180.07900
PSA 　35.53000 LogP 　1.41070
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目录
基本信息 物化性质 安全信息 合成路线 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：
18927-05-4
3D弹球模型：
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分子式：
C10H12O3
分子量：
180.20000
中文名称：
3-甲氧基苯乙酸甲酯
英文名称：
methyl 2-(3-methoxyphenyl)acetate
中文别名：
3-甲氧基苯乙酸甲酯;
2-(3-甲氧基苯基)乙酸甲酯
英文别名：
methyl 2-(3-methoxyphenyl)acetate;
Methyl 2-(3-methoxyphenyl)acetate;
3-Methoxyphenylacetic Acid Methyl Ester;
Benzeneacetic acid,3-methoxy-,methyl ester;
Methyl 3-methoxyphenylacetate;
Methyl 3-Methoxyphenylacetate
精确分子量/精确质量：
180.07900
极性分子表面积/PSA：
35.53000
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：
MFCD00017205
InChI：
InChI=1/C10H12O3/c1-12-9-5-3-4-8(6-9)7-10(11)13-2/h3-6H,7H2,1-2H3

物化性质展开↓

密度：
1.083 g/cm3
沸点：
80 °C
闪点：
86-88°C/0.5mm
折射率：
1.499
蒸汽压：
0.0176mmHg at 25°C
存储条件/存储方法：

常温密闭避光，通风干燥

稳定性相关：

常温常压下稳定

避免的物料：氧化物

其它信息：

1.       性状：不确定

2.       密度（g/mL,25/4℃）：不确定

3.       相对蒸汽密度（g/mL,空气=1）：不确定

4.       熔点（ºC）：不确定

5.       沸点（ºC,常压）：80

6.       沸点（ºC, 5.2kPa）：不确定

7.       折射率：不确定

8.       闪点（ºC,0.5mmHg）：86-88

9.       比旋光度（º）：不确定

10.    自燃点或引燃温度（ºC）：不确定

11.    蒸气压（kPa,25ºC）：不确定

12.    饱和蒸气压（kPa,60ºC）：不确定

13.    燃烧热（KJ/mol）：不确定

14.    临界温度（ºC）：不确定

15.    临界压力（KPa）：不确定

16.    油水（辛醇/水）分配系数的对数值：不确定

17.    爆炸上限（%,V/V）：不确定

18.    爆炸下限（%,V/V）：不确定

19.    溶解性：不确定

安全信息展开↓

海关代码：
2918990090
WGK_Germany：
-
德国有关水污染物质的分类清单
危险类别码：
R20:Harmful by inhalation. R36/37/38:Irritating to eyes, respiratory system and skin .
安全说明：
S26-S36
RTECS号：
XR2275000
危险标志：
Xn

合成路线查看所有的合成路线

  • 67-56-1

    甲醇

  • +

  • 1798-09-0

    3-甲氧基苯乙酸

  • →

    ~99%

  • 18927-05-4

    3-甲氧基苯乙酸甲酯

  • 1798-09-0

    3-甲氧基苯乙酸

  • →

    ~97%

  • 18927-05-4

    3-甲氧基苯乙酸甲酯

  • 67-56-1

    甲醇

  • +

  • 586-37-8

    3'-甲氧基苯乙酮

  • →

    ~94%

  • 18927-05-4

    3-甲氧基苯乙酸甲酯

毒理性展开↓

生态数据：

通常对水体是稍微有害的，不要将未稀释或大量产品接触地下水，水道或污水系统，未经政府许可勿将材料排入周围环境。

MSDS 展开↓

Name: Methyl 2-(3-methoxyphenyl)acetate 97% Material Safety Data Sheet
Synonym:
CAS: 18927-05-4
Section 1 - Chemical Product   MSDS Name:Methyl 2-(3-methoxyphenyl)acetate 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
18927-05-4 Methyl 2-(3-methoxyphenyl)acetate, 97% 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# 18927-05-4: 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 - pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 86 - 88 deg C @0.5mmHg
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: C10H12O3
Molecular Weight: 180
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:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 18927-05-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 2-(3-methoxyphenyl)acetate, 97% - 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# 18927-05-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 18927-05-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 18927-05-4 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：2918990090

概述：
2918990090. 其他含其他附加含氧基羧酸（包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物）. 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:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. 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：48.88

2、   摩尔体积（m3/mol）：166.2

3、   等张比容（90.2K）：405.0

4、   表面张力（dyne/cm）：35.2

5、   极化率（10-24cm3）：19.38

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:3

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积35.5

7.重原子数量:13

8.表面电荷:0

9.复杂度:168

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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