2-甲基丁基异硫氰氰酸酯

2-甲基丁基异硫氰氰酸酯 基本信息
CAS号 4404-51-7 分子式 C6H11NS
分子量 129.22300 精确质量  129.06100
PSA  44.45000 LogP  2.13530

基本信息 展开↓

CAS号:
4404-51-7
3D弹球模型:
立即前往扯扯看
分子式:
C6H11NS
分子量:
129.22300
中文名称:
2-甲基丁基异硫氰氰酸酯
英文名称:
2-METHYLBUTYL ISOTHIOCYANATE
中文别名:
2-甲基丁基异硫氰氰酸酯;
2-甲基丁基硫代异氰酸酯
英文别名:
2-METHYLBUTYL ISOTHIOCYANATE;
2-mehylbutyl isothiocyanate;
2-Methyl-butyl-isothiocyanat;
2-Methyl-1-butyl isothiocyanate;
1-Isothiocyanato-2-methylbutane
精确分子量/精确质量:
129.06100
极性分子表面积/PSA:
44.45000
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:
MFCD00060414
InChI:
The Key: MKWQGOSIKKPMLW-UHFFFAOYSA-N

物化性质展开↓

密度:
0.95
沸点:
84ºC
闪点:
84-86°C/15mm
折射率:
1.484
存储条件/存储方法:

 避光,通风干燥处,密封保存

稳定性相关:

常温常压下稳定

其它信息:

1.       性状:无色液体

2.       密度:不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):不确定

5.       沸点(ºC):不确定

6.       沸点(ºC,15mmHg):84-86

7.       折射率:不确定

8.       闪点(ºC):不确定

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.     蒸汽压(20ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

包装等级:
III
风险类别:
6.1
海关代码:
2930909090
危险类别码:
R23/24/25
安全说明:
S45-S36-S37-S39
安全标志:
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)。
:

合成路线查看所有的合成路线

  • 463-71-8

    硫光气

  • +

  • 34985-37-0

    (S)-(-)-2-甲基丁胺

  • 4404-51-7

    2-甲基丁基异硫氰氰酸酯

  • 104835-33-8

    104835-33-8

  • 4404-51-7

    2-甲基丁基异硫氰氰酸酯

毒理性展开↓

毒理学数据:

主要的刺激性影响

在皮肤上面:刺激皮肤和粘膜

   在眼睛上面:刺激的影响,催泪效果

   过敏作用:没有已知的敏化影响

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 2-Methylbutyl isothiocyanate Material Safety Data Sheet
Synonym:
CAS: 4404-51-7
Section 1 - Chemical Product   MSDS Name:2-Methylbutyl isothiocyanate Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4404-51-7 2-Methylbutyl isothiocyanate 95+% unlisted
Hazard Symbols: T
Risk Phrases: 23/24/25 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed. Causes burns.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin burns. Toxic in contact with skin.
Ingestion:
Causes gastrointestinal tract burns. Toxic if swallowed.
Inhalation:
Causes respiratory tract irritation. Toxic if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid immediately. Wash mouth out with water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
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# 4404-51-7: 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: Pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 84 - 86 deg C @15mmHg
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: C6H11NS
Molecular Weight: 129.23

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, amines, reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Not available.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4404-51-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Methylbutyl isothiocyanate - 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, CORROSIVE, ORGANIC, N.O.S.*
Hazard Class: 6.1 (8)
UN Number: 2927
Packing Group: II
IMO
Shipping Name: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S.
Hazard Class: 6.1 (8)
UN Number: 2927
Packing Group: II
RID/ADR
Shipping Name: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S.
Hazard Class: 6.1 (8)
UN Number: 2927
Packing group: II

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
R 34 Causes burns.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 4404-51-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4404-51-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4404-51-7 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:40.20

2、   摩尔体积(m3/mol):140.4

3、   等张比容(90.2K):319.5

4、   表面张力(dyne/cm):26.8

5、   极化率10-24cm3):15.93

计算化学数据


1.疏水参数计算参考值(XlogP):3.3

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积44.4

7.重原子数量:8

8.表面电荷:0

9.复杂度:94.7

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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