2-碘茴香硫醚

2-碘茴香硫醚 基本信息
CAS号 33775-94-9 分子式 C7H7IS
分子量 250.10000 精确质量  249.93100
PSA  25.30000 LogP  3.01310

基本信息 展开↓

CAS号:
33775-94-9
3D弹球模型:
立即前往扯扯看
分子式:
C7H7IS
分子量:
250.10000
中文名称:
2-碘茴香硫醚
英文名称:
1-iodo-2-methylsulfanylbenzene
中文别名:
2-碘茴香硫醚;
2-碘硫代苯甲醚
英文别名:
1-iodo-2-methylsulfanylbenzene;
2-(methylsulfanyl)iodobenzene;
2-iodothioanisole;
1-iodo-2-(methylthio)benzene;
2-(methylthio)iodobenzene;
o-iodothioanisole;
1-iodo-2-(methylsulfanyl)benzene;
2-iodophenyl methyl sulfide
精确分子量/精确质量:
249.93100
极性分子表面积/PSA:
25.30000
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:
MFCD00051611
EINECS:
000-000-0
BRN:
2516385
InChI:
InChI=1/C7H7IS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3

物化性质展开↓

密度:
1.78g/cm3
沸点:
129 °C
闪点:
129-131°C/3mm
折射率:
1.682
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、光

其它信息:

1.        性状:液体

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,0.4KPa):129-131

7.         折射率:n20/D 1.682

8.         闪点(ºC):129-131

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↓

包装等级:
III
风险类别:
8
海关代码:
29159080
WGK_Germany:
1
德国有关水污染物质的分类清单
危险类别码:
R35:Causes severe burns. R34:Causes burns. R21/22:Harmful in contact with skin and if swallowed .
安全说明:
S26-S36/37/39-S45
RTECS号:
UE8750000
危险标志:
C

合成路线查看所有的合成路线

  • 137092-22-9

    137092-22-9

  • ~14%

  • 591-50-4

    碘苯

  • +

  • 40920-16-9

    40920-16-9

  • +

  • 33775-94-9

    2-碘茴香硫醚

  • +

  • 108762-93-2

    2-tert-butyl-1,3-benzodithiole

  • 137092-18-3

    137092-18-3

  • 33775-94-9

    2-碘茴香硫醚

  • 2987-53-3

    2-氨基茴香硫醚

  • 33775-94-9

    2-碘茴香硫醚

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: 1-Iodo-2-(methylthio)benzene 95+% Material Safety Data Sheet
Synonym:
CAS: 33775-94-9
Section 1 - Chemical Product   MSDS Name:1-Iodo-2-(methylthio)benzene 95+% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
33775-94-9 1-Iodo-2-(methylthio)benzene 95+% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
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# 33775-94-9: 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: purple
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 129 - 131 deg C @3mmHg
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: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H7IS
Molecular Weight: 250

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, hydrogen iodide, iodine.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 33775-94-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Iodo-2-(methylthio)benzene - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 33775-94-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 33775-94-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 33775-94-9 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↓

计算化学数据


1.疏水参数计算参考值(XlogP):3.1

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:1

5.互变异构体数量:无

6.拓扑分子极性表面积25.3

7.重原子数量:9

8.表面电荷:0

9.复杂度:85

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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