2-醛基苯甲酸甲酯

2-醛基苯甲酸甲酯 基本信息
CAS号 4122-56-9 分子式 C9H8O3
分子量 164.15800 精确质量  164.04700
PSA  43.37000 LogP  1.28570

基本信息 展开↓

CAS号:
4122-56-9
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:
2-醛基苯甲酸甲酯
英文名称:
Methyl 2-formylbenzoate
中文别名:
2-醛基苯甲酸甲酯;
邻甲酰基苯甲酸甲酯;
3-氨-2,6-二氟苯甲酸甲酯;
2-甲酰基苯甲酸甲酯
英文别名:
Methyl 2-formylbenzoate;
methyl benzaldehyde-2-carboxylate;
2-CARBOMETHOXYBENZALDEHYDE;
2-methoxycarbonylbenzaldehyde;
methyl o-formylbenzoate;
Benzoicacid,2-formyl-,methylester;
Phthalaldehydic acid methyl ester;
methyl-2-formyl-benzoate;
2-Formyl-benzoic acid methyl ester;
METHYL 2-FORMYLBENZENECARBOXYLATE
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。
InChI:
InChI=1/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3

物化性质展开↓

外观与性状:
淡黄色固体
密度:
1.181 g/cm3
沸点:
88 °C
闪点:
122.2ºC
折射率:
1.5411
其它信息:

1.沸点(ºC):88

安全信息展开↓

海关代码:
2918300090
危险类别码:
36/37/38
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:
Xi: Irritant;

合成路线查看所有的合成路线

  • 67-56-1

    甲醇

  • +

  • 16859-59-9

    1,3-dihydro-3-oxo-1-isobenzofuranol

  • ~98%

  • 4122-56-9

    2-醛基苯甲酸甲酯

  • 119-67-5

    邻羧基苯甲醛

  • +

  • 74-88-4

    甲基碘

  • ~98%

  • 4122-56-9

    2-醛基苯甲酸甲酯

  • 119-67-5

    邻羧基苯甲醛

  • +

  • 18107-18-1

    三甲基硅烷化重氮甲烷

  • ~92%

  • 4122-56-9

    2-醛基苯甲酸甲酯

MSDS 展开↓

Name: Methyl 2-formylbenzoate 97% Material Safety Data Sheet
Synonym:
CAS: 4122-56-9
Section 1 - Chemical Product   MSDS Name:Methyl 2-formylbenzoate 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4122-56-9 Methyl 2-formylbenzoate 97% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Moisture sensitive.
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 foam, dry chemical, or carbon dioxide.

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.
Store under nitrogen.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4122-56-9: 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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 78 - 80 deg C @0.01mmHg
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: C9H8O3
Molecular Weight: 164

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Acids, bases, oxidizing agents, reducing agents, amines.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4122-56-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 2-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
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# 4122-56-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4122-56-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4122-56-9 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↓

分子结构数据


1、  摩尔折射率:44.77

2、  摩尔体积(cm3/mol):138.9

3、  等张比容(90.2K):357.1

4、  表面张力(dyne/cm):43.6

5、  极化率(10-24cm3):17.75

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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