异硫氰酸戊酯

异硫氰酸戊酯 基本信息
CAS号 629-12-9 分子式 C6H11NS
分子量 129.22300 精确质量  129.06100
PSA  44.45000 LogP  2.27940

基本信息 展开↓

CAS号:
629-12-9
3D弹球模型:
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分子式:
C6H11NS
分子量:
129.22300
中文名称:
异硫氰酸戊酯
英文名称:
PENTYL ISOTHIOCYANATE
中文别名:
异硫氰酸戊酯;
1-硫代异氰酸戊酯;
1-戊基异硫氰酸酯
英文别名:
PENTYL ISOTHIOCYANATE;
1-isothiocyanatopentane
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:
MFCD00014444
EINECS:
211-075-6
PubChem:
24857751
BRN:
1746691
InChI:
The Key: SGHJUJBYMSVAJY-UHFFFAOYSA-N

物化性质展开↓

密度:
0.93
沸点:
95 °C
闪点:
32°C
折射率:
1.4965
存储条件/存储方法:

存放在充有干爽惰性气体的容器内,并放在阴凉,干爽处。储存的地方必须上锁,钥匙必须交给技术专家和他们的助手保管。避免湿气和水分。远离氧化剂。切勿与酸存放在一起。

稳定性相关:

远离氧化剂,水分,酒精,胺。

其它信息:

1.       性状:无色液体。

2.       密度(g/mL,25/4):0.93

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):95

5.       沸点(ºC,常压):191-193

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:1.4965

8.       闪点(ºC):32

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(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC):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:与水可水解。

安全信息展开↓

包装等级:
III
风险类别:
8
危险类别码:
R10
安全说明:
S26-S36/37/39
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。
:

合成路线查看所有的合成路线

  • 541-41-3

    氯甲酸乙酯

  • +

  • 110-58-7

    正戊胺

  • ~90%

  • 629-12-9

    异硫氰酸戊酯

  • 646-14-0

    1-硝基己烷

  • +

  • 17356-08-0

    aminothioamide

  • ~88%

  • 629-12-9

    异硫氰酸戊酯

  • 75-15-0

    二硫化碳

  • +

  • 110-58-7

    正戊胺

  • ~61%

  • 629-12-9

    异硫氰酸戊酯

毒理性展开↓

生态数据:

对水稍微有危害的,不要让未稀释或者大量产品接触地下水,水道或者污水系统。若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: Pentyl isothiocyanate 95+% Material Safety Data Sheet
Synonym: n-Amylisothiocyanat
CAS: 629-12-9
Section 1 - Chemical Product   MSDS Name:Pentyl isothiocyanate 95+% Material Safety Data Sheet
Synonym:n-Amylisothiocyanat

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
629-12-9 Pentyl isothiocyanate 95+% 211-075-6
Hazard Symbols: C
Risk Phrases: 20/21/22 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed. Causes burns.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns. Lachrymator (substance which increases the flow of tears).
Skin:
Harmful if absorbed through the skin. Causes skin burns.
Ingestion:
Harmful if swallowed. Causes gastrointestinal tract burns.
Inhalation:
Harmful if inhaled. Causes chemical burns to the respiratory tract.
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:
Do not induce vomiting. Get medical aid immediately.
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:
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 foam, dry chemical, or carbon dioxide.

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.
Corrosives area. Store under nitrogen.

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# 629-12-9: 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: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 117 - 119 deg C @70mmHg
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: 0.93
Molecular Formula: C6H11NS
Molecular Weight: 129

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Bases, amines, strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 629-12-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Pentyl 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: CORROSIVE LIQUID, TOXIC, N.O.S.*
Hazard Class: 8 (6.1)
UN Number: 2922
Packing Group: III
IMO
Shipping Name: CORROSIVE LIQUID, TOXIC, N.O.S.
Hazard Class: 8 (6.1)
UN Number: 2922
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE LIQUID, TOXIC, N.O.S.
Hazard Class: 8 (6.1)
UN Number: 2922
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 34 Causes burns.
Safety Phrases:
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# 629-12-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 629-12-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 629-12-9 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↓

分子结构数据


1、   摩尔折射率:40.38

2、   摩尔体积(m3/mol):141.2

3、   等张比容(90.2K):327.0

4、   表面张力(dyne/cm):28.7

5、   极化率10-24cm3):16.01

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:2

4.可旋转化学键数量:4

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:84.5

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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