异硫氰酸DL-甲基苄酯

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学

异硫氰酸DL-甲基苄酯 基本信息

中文名称:
异硫氰酸DL-甲基苄酯 
中文别名:
异硫氰酸DL-甲基苄酯;
1-苯基异硫氰酸乙酯 
英文名称:
DL-Methylbenzyl Isothiocyanate
英文别名:
1-PHENYLETHYL ISOTHIOCYANATE;
DL-METHYLBENZYLISOTHIOCYANATE;
DL-A-METHYLBENZYL ISOTHIOCYANATE 
CAS No.:
32393-32-1
分 子 式:
C9H9NS
分 子 量:
163.24
精确分子量:
163.04600
PSA:
44.45000
InChI:
The Key: QQCJPTVZIZVKEZ-UHFFFAOYSA-N
风险术语:
R34R20/21/22
安全术语:
S26S45S36/S37/S39
分子结构式:
SDS:
查看

异硫氰酸DL-甲基苄酯 物化性质

密度:
1,06 g/cm3
沸点:
132-133 °C (20 mmHg)
闪点:
103 °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:

常温常压下稳定

其它信息:

1.         性状:黄色液体

2.         密度(g/mL,20):1.06

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,2.7KPa):132-133

7.         折射率:未确定

8.         闪点(ºC):103

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,25ºC):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

异硫氰酸DL-甲基苄酯 安全信息

危险类别码:
R34
安全说明:
S45-S36/37/39-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。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
C: Corrosive;

异硫氰酸DL-甲基苄酯 毒理性

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。

异硫氰酸DL-甲基苄酯 MSDS

Name: DL-alpha-Methylbenzylisothiocyanate 98% Material Safety Data Sheet
Synonym:
CAS: 32393-32-1
Section 1 - Chemical Product   MSDS Name:DL-alpha-Methylbenzylisothiocyanate 98% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
32393-32-1 DL-alpha-Methylbenzylisothiocyanate 98% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes and respiratory system.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
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# 32393-32-1: 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: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 133 deg C @ 20.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 103 deg C ( 217.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula:
Molecular Weight: 163.20

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 32393-32-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
DL-alpha-Methylbenzylisothiocyanate - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37 Irritating to eyes and respiratory system.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 39 Wear eye/face protection.
WGK (Water Danger/Protection)
CAS# 32393-32-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 32393-32-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 32393-32-1 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

异硫氰酸DL-甲基苄酯 分子结构与计算化学数据

计算化学数据

1、   疏水参数计算参考值(XlogP):3.5

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:2

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):12.4

7、   重原子数量:11

8、   表面电荷:0

9、   复杂度:155

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:1

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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