2,4,6-三甲基苯硫酚

2,4,6-三甲基苯硫酚 基本信息
CAS号 1541-10-2 分子式 C9H12S
分子量 152.25700 精确质量 　152.06600
PSA 　38.80000 LogP 　2.90050
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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：
1541-10-2
3D弹球模型：
立即前往扯扯看
分子式：
C9H12S
分子量：
152.25700
中文名称：
2,4,6-三甲基苯硫酚
英文名称：
2,4,6-trimethylbenzenethiol
中文别名：
2,4,6-三甲基苯硫酚;
2,4,6-三甲基噻吩
英文别名：
2,4,6-trimethylbenzenethiol;
2,4,6-trimethylbenzene-1-thiol;
2-Sulphanylmesitylene;
2-Mercaptomesitylene;
2,4,6-Trimethylthiophenol;
2,4,6-trimethylphenylthiol;
1,3,5-trimethylthiophenol;
2,4,6-TRIMETHYLTHIOPHENOL;
2-mesitylmercaptan;
2-mesitylenethiol
精确分子量/精确质量：
152.06600
极性分子表面积/PSA：
38.80000
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：
MFCD00218475
InChI：
The Key: PKANQZUPJCMBAK-UHFFFAOYSA-N

物化性质展开↓

密度：
1.009g/cm3
熔点：
142-143°C
沸点：
231.8ºC at 760mmHg
闪点：
91.3ºC
蒸汽压：
0.0928mmHg at 25°C
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，避免氧化物

其它信息：

1.       性状：液体。

2.       密度（g/mL,25/4℃）： 未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：未确定

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）： 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：未确定

安全信息展开↓

海关代码：
2930909090
危险类别码：
R36/37/38
安全说明：
S26-S36

合成路线查看所有的合成路线

  • 773-64-8

    2,4,6-三甲基苯磺酰氯

  • →

    ~86%

  • 1541-10-2

    2,4,6-三甲基苯硫酚

  • 105-67-9

    2,4-二甲基苯酚

  • →

    ~84%

  • 1541-10-2

    2,4,6-三甲基苯硫酚

  • 571167-33-4

    3-(2,4,6-trimethylphenyl)-sulfanyl-propionic acid methyl ester

  • →

    ~70%

  • 1541-10-2

    2,4,6-三甲基苯硫酚

毒理性展开↓

生态数据：

对是水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: 2 4 6-Trimethylbenzene-1-thiol 97% Material Safety Data Sheet
Synonym:
CAS: 1541-10-2
Section 1 - Chemical Product   MSDS Name:2 4 6-Trimethylbenzene-1-thiol 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1541-10-2 2,4,6-Trimethylbenzene-1-thiol 97% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
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# 1541-10-2: 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: Liquid
Color: colorless
Odor: stench
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: C9H12S
Molecular Weight: 152
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1541-10-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,4,6-Trimethylbenzene-1-thiol - 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
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 1541-10-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1541-10-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1541-10-2 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：2930909090

概述：
2930909090. 其他有机硫化合物. 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：
2930909090. other organo-sulphur compounds. 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：48.90

2、   摩尔体积（m3/mol）：150.8

3、   等张比容（90.2K）：368.7

4、   表面张力（dyne/cm）: 35.6

5、   介电常数：无可用

6、   偶极距（10-24cm3）：无可用

7、   极化率：19.38

计算化学数据

1、   疏水参数计算参考值（XlogP）：3.2

2、   氢键供体数量：0

3、   氢键受体数量：1

4、   可旋转化学键数量：0

5、   拓扑分子极性表面积（TPSA）：0

6、   重原子数量：10

7、   表面电荷：-1

8、   复杂度：99.3

9、   同位素原子数量：0

10、   确定原子立构中心数量：0

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：0

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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