1-Ethyl-2-methylnaphtho[1,2-d]thiazolium p-toluenesulfonate
- 中文别名：1-乙基-2-甲基萘酚[1,2-d]对甲苯磺酸噻唑鎓盐
- 中文释义：1-乙基-2-甲基萘酚[1,2-d]对甲苯磺酸噻唑鎓盐;1-乙基-2-甲基萘并[1,2-D]噻唑正离子 P-甲苯磺酸;5-bromo-2-chloro-4,6-dimethylpyridine-3-carbonitrile;2-methyl-1-octyl-1H-indole;1-Octyl-2-methylindole;1-azatricyclo[3.3.1.1~3,7~]decan-4-one;5-Azaadamantan-2-one;2-TRIFLUOROMETHOXY TOLUENE;H
- 英文别名：1-ethyl-2-methylbenzo[e][1,3]benzothiazol-1-ium,4-methylbenzenesulfonate;
EINECS 256-017-0
- CAS No.：42952-29-4
- 分子式：
C21H21NO3S2
- 分子量：399.52
- 精确分子量：399.09600
- PSA：97.70000
- InChI：InChI=1/C14H14NS.C7H8O3S/c1-3-15-10(2)16-13-9-8-11-6-4-5-7-12(11)14(13)15;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
- 分子结构式：
物化性质
- 熔点：
- 148 °C
- 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）：148
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
- 熔点：
- 148 °C
- 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）：148
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
毒理性
- 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
| Name: | 1-Ethyl-2-Methylnaphtho(1 2-D)Thiazolium P-Toluenesulfonate 95% Material Safety Data Sheet |
| Synonym: | |
| CAS: | 42952-29-4 |
Section 1 - Chemical Product MSDS Name:1-Ethyl-2-Methylnaphtho(1 2-D)Thiazolium P-Toluenesulfonate 95% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
| CAS# | Chemical Name | content | EINECS# |
| 42952-29-4 | Naphtho1,2-D-Thiazolium, 1-Ethyl-2-Met | | 256-017-0 |
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Contact may cause transient eye irritation. Low hazard for normal industrial handling.
Skin:
May cause skin irritation. Low hazard for usual industrial handling.
Ingestion:
May cause irritation of the digestive tract. Expected to be a low ingestion hazard.
Inhalation:
May cause respiratory tract irritation. Low hazard for usual industrial handling.
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. If irritation develops, get medical aid.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid if irritation or symptoms occur.
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 if cough or other symptoms appear.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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:
Clean up spills immediately, observing precautions in the Protective Equipment section.
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. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 42952-29-4: 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: Solid
Color: cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 148 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: C21H21NO3S2
Molecular Weight: 399.52
Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 42952-29-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Naphtho1,2-D-Thiazolium, 1-Ethyl-2-Methyl-, Salt With 4-Methyl - 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 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 42952-29-4: No information available.
Canada
CAS# 42952-29-4 is listed on Canada's NDSL List.
CAS# 42952-29-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 42952-29-4 is listed on the TSCA inventory.
SECTION 16 - ADDITIONAL INFORMATION
N/A
分子结构与计算化学数据
分子结构数据
1、摩尔折射率：无可用
2、 摩尔体积（cm3/mol）：无可用
3、 等张比容（90.2K）：无可用
4、 表面张力（dyne/cm）：无可用
5、 极化率：无可用
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:4
4.可旋转化学键数量:1
5.互变异构体数量:无
6.拓扑分子极性表面积97.7
7.重原子数量:27
8.表面电荷:0
9.复杂度:448
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:2
