3,4-二甲基苯甲酸甲酯

3,4-二甲基苯甲酸甲酯 基本信息
CAS号 38404-42-1 分子式 C10H12O2
分子量 164.20100 精确质量 　164.08400
PSA 　26.30000 LogP 　2.09000
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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：
38404-42-1
3D弹球模型：
立即前往扯扯看
分子式：
C10H12O2
分子量：
164.20100
中文名称：
3,4-二甲基苯甲酸甲酯
英文名称：
Methyl 3,4-dimethylbenzoate
中文别名：
3,4-二甲基苯甲酸甲酯;
bis(2-hydroxyethyl)dimethylammonium chloride;
NSC 83557;
Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride;
2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethylethanaminium chloride;
2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethylethanaminium;
Bis(2-hydroxyethyl)dimethylaminium chloride;
F 81097;
Vincaleukoblastine, 3',4'-didehydro-4'-deoxy-;
methyl (2beta,3beta,4beta,5alpha,19alpha)-4-(acetyloxy)-15-[(7R,9S)-5-ethyl-9-(methoxycarbonyl)-1,4,7,8,9,10-hexahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate;
methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-(acetyloxy)-15-[(7S,9S)-5-ethyl-9-(methoxycarbonyl)-1,4,7,8,9,10-hexahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate;
3',4'-Anhydrovinblastine;
MK 231;
Mobilin;
Reumofil;
Sudac;
Sulindac sulfoxide;
Sulindaco;
Sulindacum;
Sulinol;
Sulreuma;
UNII-184SNS8VUH;
cis-5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)meth
英文别名：
Methyl 3,4-dimethylbenzoate;
3,4-dimethyl-benzoic acid methyl ester;
methyl ester of 3,4-dimethylbenzoic acid;
3,4-Dimethyl-benzoesaeure-methylester;
Benzoic acid,3,4-dimethyl-,methyl ester;
5-Fluoro-pyridine-2-carbonitrile
精确分子量/精确质量：
164.08400
极性分子表面积/PSA：
26.30000
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：
MFCD00219861
InChI：
InChI=1/C10H12O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h4-6H,1-3H3

物化性质展开↓

密度：
1.027g/cm3
熔点：
60-62 °C(lit.)
沸点：
129 °C0.2 mm Hg(lit.)
闪点：
108.4ºC
折射率：
1.508
存储条件/存储方法：

 密封、阴凉、干燥保存

稳定性相关：

常规情况下不会分解，没有危险反映

其它信息：

1.       性状：粉末

2.       密度（g/mL,20 ºC）：未确定

3.       相对蒸汽密度（g/mL,空气=1）： 未确定

4.       熔点（ºC）：35-37

5.       沸点（ºC,1.1 kPa）：未确定

6.       沸点（ºC,50mm hg）：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：不能溶解的

安全信息展开↓

海关代码：
2916399090
危险类别码：
R36/37/38
安全说明：
S26-S37
危险标志：
Xi

合成路线查看所有的合成路线

  • 67-56-1

    甲醇

  • +

  • 619-04-5

    3,4-二甲基苯甲酸

  • →

    ~98%

  • 38404-42-1

    3,4-二甲基苯甲酸甲酯

  • 619-04-5

    3,4-二甲基苯甲酸

  • →

    ~95%

  • 38404-42-1

    3,4-二甲基苯甲酸甲酯

  • 67-56-1

    甲醇

  • +

  • 6966-10-5

    3,4-二甲基苯甲醇

  • →

    ~92%

  • 38404-42-1

    3,4-二甲基苯甲酸甲酯

毒理性展开↓

生态数据：

通常来说对水是无害的，若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: Methyl 3 4-dimethylbenzoate 97% Material Safety Data Sheet
Synonym:
CAS: 38404-42-1
Section 1 - Chemical Product   MSDS Name:Methyl 3 4-dimethylbenzoate 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
38404-42-1 Methyl 3,4-dimethylbenzoate 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# 38404-42-1: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: C10H12O2
Molecular Weight: 164
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# 38404-42-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 3,4-dimethylbenzoate - 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# 38404-42-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 38404-42-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 38404-42-1 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：2916399090

概述：
2916399090 其他芳香一元羧酸. 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, 丙烯酸、丙烯酸盐或酯应报明包装
摘要/Summary：
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none 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:2

4.可旋转化学键数量:2

5.互变异构体数量:3

6.拓扑分子极性表面积26.3

7.重原子数量:12

8.表面电荷:0

9.复杂度:165

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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