3-(2-羟苯基)丙酸甲酯

3-(2-羟苯基)丙酸甲酯 基本信息
CAS号 20349-89-7 分子式 C10H12O3
分子量 180.20000 精确质量 　180.07900
PSA 　46.53000 LogP 　1.49780
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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：
20349-89-7
3D弹球模型：
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分子式：
C10H12O3
分子量：
180.20000
中文名称：
3-(2-羟苯基)丙酸甲酯
英文名称：
methyl 3-(2-hydroxyphenyl)propanoate
中文别名：
3-(2-羟苯基)丙酸甲酯;
3-(2-羟基苯基)丙酸甲酯
英文别名：
methyl 3-(2-hydroxyphenyl)propanoate;
methyl 2-(2-hydroxyphenyl)propionate;
2-hydroxybenzenepropanoic acid methyl ester;
methyl 3-(2-hydroxyphenyl)propionate;
3-(2-hydroxyphenyl)-propionic acid methyl ester;
o-hydrocoumaric acid methyl ester;
3-(2-hydroxyphenyl)propanoic acid methyl ester
精确分子量/精确质量：
180.07900
极性分子表面积/PSA：
46.53000
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：
MFCD00067757
InChI：
The Key: YHXYRISRGHSPNV-UHFFFAOYSA-N

物化性质展开↓

密度：
1.146g/cm3
熔点：
40ºC
沸点：
280.2ºC at 760 mmHg
闪点：
116.6ºC
折射率：
1.532
蒸汽压：
0.00225mmHg at 25°C
存储条件/存储方法：

保持贮藏器密封

放入紧密的贮藏器内，储存在阴凉，干燥的地方

稳定性相关：

如果遵照规格使用和储存则不会分解

避免接触氧化物

其它信息：

1. 性状：晶体状粉末

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）：40-42

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↓

海关代码：
2918290000
危险类别码：
R36/37/38
安全说明：
S26-S37/39
危险标志：
Xi:Irritant;

合成路线查看所有的合成路线

  • 6236-69-7

    2-Propenoic acid, 3-(2-hydroxyphenyl)-, methyl ester, (2E)-

  • →

    ~96%

  • 20349-89-7

    3-(2-羟苯基)丙酸甲酯

  • 77086-38-5

    1-(叔丁基二甲基硅氧基)-1-甲氧基乙烯

  • +

  • 538342-16-4

    Methyl 4H-1,2-benzoxazine-3-carboxylate

  • →

    ~85%

  • 20349-89-7

    3-(2-羟苯基)丙酸甲酯

  • 186581-53-3

    重氮甲烷

  • +

  • 495-78-3

    3-(2-羟基苯基)丙酸

  • →

    ~10%

  • 20349-89-7

    3-(2-羟苯基)丙酸甲酯

毒理性展开↓

生态数据：

对水是稍微危害的，若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: Methyl 3-(2-hydroxyphenyl)propanoate 95%+ Material Safety Data Sheet
Synonym:
CAS: 20349-89-7
Section 1 - Chemical Product   MSDS Name:Methyl 3-(2-hydroxyphenyl)propanoate 95%+ Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
20349-89-7 Methyl 3-(2-hydroxyphenyl)propanoate 95%+ unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 20349-89-7: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 40 - 42 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: C10H12O3
Molecular Weight: 180.2
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 20349-89-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 3-(2-hydroxyphenyl)propanoate - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 20349-89-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 20349-89-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 20349-89-7 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：2918290000

概述：
2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。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
监管条件：
A.入境货物通关单B.出境货物通关单
检验检疫：
R.进口食品卫生监督检验S.出口食品卫生监督检验
摘要/Summary：
HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% 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

五、分子性质数据：

1、   摩尔折射率：48.72

2、   摩尔体积(m3/mol)：157.1

3、   等张比容(90.2K)：403.1

4、   表面张力(dyne/cm)：43.2

5、   极化率(10-24cm3)：19.31

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:1

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:3

6.拓扑分子极性表面积46.5

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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