3,4-二甲氧基-5-羟基苯甲酸甲酯

3,4-二甲氧基-5-羟基苯甲酸甲酯 基本信息
CAS号 83011-43-2 分子式 C10H12O5
分子量 212.19900 精确质量  212.06800
PSA  64.99000 LogP  1.19600

基本信息 展开↓

CAS号:
83011-43-2
3D弹球模型:
立即前往扯扯看
分子式:
C10H12O5
分子量:
212.19900
中文名称:
3,4-二甲氧基-5-羟基苯甲酸甲酯
英文名称:
Methyl 4,5-dimethoxy-3-hydroxybenzoate
中文别名:
3,4-二甲氧基-5-羟基苯甲酸甲酯;
3,4-二甲氧基-5-羟基苯甲酸盐
英文别名:
Methyl 4,5-dimethoxy-3-hydroxybenzoate;
methyl 3-hydroxy-4,5-dimethoxybenzoate
精确分子量/精确质量:
212.06800
极性分子表面积/PSA:
64.99000
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:
MFCD00598192
InChI:
InChI=1/C10H12O5/c1-13-8-5-6(10(12)15-3)4-7(11)9(8)14-2/h4-5,11H,1-3H3

物化性质展开↓

外观与性状:
白色至淡米色晶体或结晶粉末
密度:
1.221 g/cm3
熔点:
80-84 °C
沸点:
366.6ºC at 760 mmHg
闪点:
144.8ºC
折射率:
1.525
存储条件/存储方法:

 

 密闭于阴凉干燥环境中

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):80-84

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

海关代码:
2918990090
危险类别码:
R36/37/38
安全说明:
S37/39-S26
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 26409-24-5

    methyl 3-benzyloxy-4,5-dimethoxybenzoate

  • ~97%

  • 83011-43-2

    3,4-二甲氧基-5-羟基苯甲酸甲酯

  • 67-56-1

    甲醇

  • +

  • 1916-08-1

    3,4-二甲氧基-5-羟基苯甲酸

  • ~97%

  • 83011-43-2

    3,4-二甲氧基-5-羟基苯甲酸甲酯

  • 99-24-1

    没食子酸甲酯

  • +

  • 74-88-4

    甲基碘

  • ~77%

  • 83011-43-2

    3,4-二甲氧基-5-羟基苯甲酸甲酯

毒理性展开↓

生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: Methyl 4 5-Dimethoxy-3-Hydroxybenzoate 98% Material Safety Data Sheet
Synonym: None Known
CAS: 83011-43-2
Section 1 - Chemical Product   MSDS Name:Methyl 4 5-Dimethoxy-3-Hydroxybenzoate 98% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
83011-43-2 Methyl 4,5-Dimethoxy-3-Hydroxybenzoate 98 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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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# 83011-43-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Crystals
Color: white
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 81-83 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: C10H12O5
Molecular Weight: 212.081

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 83011-43-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 4,5-Dimethoxy-3-Hydroxybenzoate - 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# 83011-43-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 83011-43-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 83011-43-2 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:53.26

2、   摩尔体积(m3/mol):173.7

3、   等张比容(90.2K):440.4

4、   表面张力(dyne/cm):41.2

5、   极化率10-24cm3):21.11

计算化学数据


1.疏水参数计算参考值(XlogP):1.4

2.氢键供体数量:1

3.氢键受体数量:5

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65

7.重原子数量:15

8.表面电荷:0

9.复杂度:218

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

上下游相关产品

上游产品

更多
  • 67-56-1

    甲醇

  • 1916-08-1

    3,4-二甲氧基-5-羟基苯甲酸

  • 26409-24-5

    methyl 3-benzyloxy-4,5-dimethoxybenzoate

  • 99-24-1

    没食子酸甲酯

  • 74-88-4

    甲基碘

下游产品

更多
  • 1916-07-0

    3,4,5-三甲氧基苯甲酸甲酯

  • 2555-99-9

    3-(4-carboxy-2-methoxyphenoxy)-4-hydroxy-5-methoxybenzoic acid

  • 101289-41-2

    CAS号:101289-41-2

  • 192315-05-2

    2-环丙基-7,8-二甲氧基-2H-苯并吡喃-5-甲酸甲酯

  • 1916-08-1

    3,4-二甲氧基-5-羟基苯甲酸

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