对甲苯磺酸锌

对甲苯磺酸锌 基本信息
CAS号 123334-05-4 分子式 C7H8O3S.xH2O.1/2Zn
分子量 445.83207 精确质量  443.98911
PSA  131.16000 LogP  3.95730

基本信息 展开↓

CAS号:
123334-05-4
3D弹球模型:
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分子式:
C7H8O3S.xH2O.1/2Zn
分子量:
445.83207
中文名称:
对甲苯磺酸锌
英文名称:
Benzenesulfonic acid, 4-methyl-, zinc salt, hydrate (2:1:?)
中文别名:
对甲苯磺酸锌;
对甲苯磺酸锌盐水合物
英文别名:
Benzenesulfonic acid, 4-methyl-, zinc salt, hydrate (2:1:?);
Benzenesulfonic acid, 4-methyl-, zinc salt, hydrate (9CI);
Zinc(II) p-toluenesulfonate hydrate
精确分子量/精确质量:
443.98911
极性分子表面积/PSA:
131.16000
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:
MFCD00064811
EINECS:
236-576-7
InChI:
InChI=1/2C7H8O3S.H2O.Zn/c2*1-6-2-4-7(5-3-6)11(8,9)10;;/h2*2-5H,1H3,(H,8,9,10);1H2;/q;;;+2/p-2

物化性质展开↓

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、酸

其它信息:

1.        性状:白色粉末

2.         密度(g/mL,20):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,KPa):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(Pa,20ºC):未确定

12.      饱和蒸气压(KPa,20ºC):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↓

危险类别码:
R36/37/38
安全说明:
S26-S37/39
危险标志:
Xi:Irritant;

毒理性展开↓

生态数据:

通常对水是稍微有危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: Zinc p-toluenesulfonate hydrate Material Safety Data Sheet
Synonym: p-Toluenesulfonic acid zinc salt hydrat
CAS: 123334-05-4
Section 1 - Chemical Product   MSDS Name:Zinc p-toluenesulfonate hydrate Material Safety Data Sheet
Synonym:p-Toluenesulfonic acid zinc salt hydrat

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
123334-05-4 Zinc p-toluenesulfonate hydrate 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.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
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.

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# 123334-05-4: 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: Powder
Color: 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: Insoluble.
Specific Gravity/Density:
Molecular Formula: C14H14O6S2Zn
Molecular Weight: 407.78

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide, zinc oxides.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 123334-05-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Zinc p-toluenesulfonate hydrate - 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# 123334-05-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 123334-05-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 123334-05-4 is not listed on the TSCA inventory.
It is for research and development use only.


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:无可用的

2、摩尔体积(cm3/mol):无可用的

3、等张比容(90.2K):无可用的

4、表面张力(dyne/cm):无可用的

5、介电常数:无可用的

6、极化率(10-24cm3):无可用的

7、单一同位素质量:405.952324 Da

8、标称质量:406 Da

9、平均质量:407.7964 Da

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:6

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积119

7.重原子数量:21

8.表面电荷:0

9.复杂度:122

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:3

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