3-甲醛苯甲酸甲酯

3-甲醛苯甲酸甲酯 基本信息
CAS号 52178-50-4 分子式 C9H8O3
分子量 164.15800 精确质量 　164.04700
PSA 　43.37000 LogP 　1.28570
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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：
52178-50-4
3D弹球模型：
立即前往扯扯看
分子式：
C9H8O3
分子量：
164.15800
中文名称：
3-甲醛苯甲酸甲酯
英文名称：
Methyl 3-formylbenzoate
中文别名：
3-甲醛苯甲酸甲酯;
3-醛基苯甲酸甲酯;
3-甲酰苯甲酸甲酯;
甲基m-甲酰苯甲酸甲酯
英文别名：
Methyl 3-formylbenzoate;
3-formyl-benzoic acid methyl ester;
methyl-3-formylbenzoate;
methyl 3-methanoylbenzoate;
3-carbomethoxybenzaldehyde;
m-carbomethoxybenzaldehyde;
Methyl benzaldehyde-3-carboxylate;
3-methoxycarbonylbenzaldehyde
精确分子量/精确质量：
164.04700
极性分子表面积/PSA：
43.37000
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：
MFCD00189379
PubChem：
24871377
BRN：
2690668
InChI：
InChI=1/C9H8O3/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-6H,1H3

物化性质展开↓

外观与性状：
白色结晶粉末
密度：
1.181 g/cm3
熔点：
48-55ºC
沸点：
272.8ºC at 760 mmHg
闪点：
118.2ºC
折射率：
1.557
存储条件/存储方法：

保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

 

稳定性相关：

  如果遵照规格使用和储存则不会分解，未有已知危险反应

        

其它信息：

1.       性状：粉末

2.       密度（g/mL,25ºC）：未确定

3.       相对蒸汽密度（g/mL,空气=1）： 未确定

4.       熔点（ºC）：48-55

5.       沸点（ºC）：未确定

6.       沸点（ºC，10mm hg）：未确定

7.       折射率：未确定

8.       闪点（°F）：未确定

9.       比旋光度（ºC）：未确定

10.    自燃点或引燃温度（ºC）： 未确定

11.    蒸气压（kPa,20ºC）：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：
2918300090
危险类别码：
R22
安全说明：
36/37/39-26
危险标志：
Xn: Harmful;

合成路线查看所有的合成路线

  • 67-56-1

    甲醇

  • +

  • 619-21-6

    3-羧基苯甲醛

  • →

    ~89%

  • 52178-50-4

    3-甲醛苯甲酸甲酯

  • 201230-82-2

    carbon monoxide

  • +

  • 618-91-7

    3-碘苯甲酸甲酯

  • →

    ~89%

  • 52178-50-4

    3-甲醛苯甲酸甲酯

  • 1129-28-8

    3-溴甲基苯甲酸甲酯

  • →

    ~83%

  • 52178-50-4

    3-甲醛苯甲酸甲酯

毒理性展开↓

生态数据：

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统，若无政府许可，勿将材料排入周围环境

MSDS 展开↓

Name: Methyl 3-formylbenzoate Material Safety Data Sheet
Synonym: Methyl benzaldehyde-4-carboxylat
CAS: 52178-50-4
Section 1 - Chemical Product   MSDS Name:Methyl 3-formylbenzoate Material Safety Data Sheet
Synonym:Methyl benzaldehyde-4-carboxylat
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
52178-50-4 Methyl 3-formylbenzoate 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:
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:
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 52178-50-4: 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: Crystalline powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 49 - 51 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: practically insoluble
Specific Gravity/Density:
Molecular Formula: C9H8O3
Molecular Weight: 164.2
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# 52178-50-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 3-formylbenzoate - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
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# 52178-50-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 52178-50-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 52178-50-4 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：2918300090

概述：
2918300090 其他含醛基或酮基不含其他含氧基羧酸（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:9.0% 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：
2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%

分子结构与计算化学数据展开↓

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:3

5.互变异构体数量:无

6.拓扑分子极性表面积43.4

7.重原子数量:12

8.表面电荷:0

9.复杂度:177

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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