3,4-二甲氧基甲苯

3,4-二甲氧基甲苯 基本信息
CAS号 494-99-5 分子式 C9H12O2
分子量 152.19000 精确质量 　152.08400
PSA 　18.46000 LogP 　2.01220
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
494-99-5
3D弹球模型：
立即前往扯扯看
分子式：
C9H12O2
分子量：
152.19000
中文名称：
3,4-二甲氧基甲苯
英文名称：
3,4-Dimethoxytoluene
中文别名：
3,4-二甲氧基甲苯;
4-甲基藜芦醚;
1,2-二甲氧基-4-甲基苯
英文别名：
3,4-Dimethoxytoluene;
Homoveratrole;
4-Methylveratrole;
Benzene,1,2-dimethoxy-4-methyl;
1,2-dimethoxy-4-methylbenzene;
1,2-Dimethoxy-4-methylbenzene
精确分子量/精确质量：
152.08400
极性分子表面积/PSA：
18.46000
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：
MFCD00016651
EINECS：
207-796-0
PubChem：
24864213
BRN：
2045328
InChI：
InChI=1/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3

生产制备方法及用途展开↓

制备方法

用作有机合成中间体

合成制备方法

暂无

用途简介

用途

用作有机合成中间体

物化性质展开↓

外观与性状：
透明液体
密度：
1.051 g/mL at 25 °C(lit.)
熔点：
22-23 °C(lit.)
沸点：
133-135 °C50 mm Hg(lit.)
闪点：
185 °F
水溶解性：
insoluble
折射率：
n20/D 1.528(lit.)
蒸汽压：
0.171mmHg at 25°C
存储条件/存储方法：

密封保存，放置在通风，干燥的环境中

稳定性相关：

按规格使用和贮存，不会发生分解，避免与氧化物接触

其它信息：

1.       性状：未确定

2.       密度（g/ m3,25/4℃）：1.0509

3.       相对蒸汽密度（g/cm3,空气=1）：未确定

4.       熔点（ºC）：24

5.       沸点（ºC,常压）：220

6.       常温折射率（n25）：1.5258

7.       折射率：1.528

8.       闪点（ºF）：185

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：难溶于水

安全信息展开↓

WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R36/37/38
安全说明：
S26-S36-S37/39
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。
S36:穿戴合适的防护服装。
危险标志：
Xi:Irritant;

合成路线查看所有的合成路线

  • 10548-82-0

    1,2-dimethoxy-4-[(2-methoxyphenoxy)methyl]benzene

  • →

    ~98%

  • 494-99-5

    3,4-二甲氧基甲苯

  • +

  • 90-05-1

    愈创木酚

  • 120-14-9

    香兰素甲醚

  • →

    ~97%

  • 494-99-5

    3,4-二甲氧基甲苯

  • 77-78-1

    硫酸二甲酯

  • +

  • 452-86-8

    3,4-二羟基甲苯

  • →

    ~94%

  • 494-99-5

    3,4-二甲氧基甲苯

毒理性展开↓

毒理学数据：

暂无

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: 3 4-Dimethoxytoluene 98% Material Safety Data Sheet
Synonym: 4-Methylveratrole
CAS: 494-99-5
Section 1 - Chemical Product   MSDS Name:3 4-Dimethoxytoluene 98% Material Safety Data Sheet
Synonym:4-Methylveratrole
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
494-99-5 3,4-Dimethoxytoluene 98 207-796-0
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 gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.
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.
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. 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. 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. Use water spray to keep fire-exposed containers cool. Runoff from fire control or dilution water may cause pollution. Combustible liquid and vapor.
Vapors are heavier than air and may travel to a source of ignition and flash back. Vapors can spread along the ground and collect in low or confined areas.
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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Keep away from heat and flame. Avoid breathing vapor or mist.
Storage:
Keep away from sources of ignition. 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# 494-99-5: Personal Protective Equipment Eyes: Wear chemical splash goggles.
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 or liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 133 - 135 deg C @ 50 mmHg
Freezing/Melting Point: 22 - 23 deg C
Autoignition Temperature: Not available.
Flash Point: 85 deg C ( 185.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density: 1.0509
Molecular Formula: C9H12O2
Molecular Weight: 152.19
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not currently available.
Conditions to Avoid:
Ignition sources, excess heat.
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# 494-99-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,4-Dimethoxytoluene - 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# 494-99-5: No information available.
Canada
CAS# 494-99-5 is listed on Canada's DSL List.
CAS# 494-99-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 494-99-5 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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：44.43

2、   摩尔体积（cm3/mol）：153.7

3、   等张比容（90.2K）：358.2

4、   表面张力（dyne/cm）：29.5

5、   极化率（10-24cm3）：17.61

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:无

6.拓扑分子极性表面积18.5

7.重原子数量:11

8.表面电荷:0

9.复杂度:114

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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