1-异硫代氰酸辛酯

1-异硫代氰酸辛酯 基本信息
CAS号 4430-45-9 分子式 C9H17NS
分子量 171.30300 精确质量  171.10800
PSA  44.45000 LogP  3.44970

基本信息 展开↓

CAS号:
4430-45-9
3D弹球模型:
立即前往扯扯看
分子式:
C9H17NS
分子量:
171.30300
中文名称:
1-异硫代氰酸辛酯
英文名称:
1-isothiocyanatooctane
中文别名:
1-异硫代氰酸辛酯;
1-辛基异硫氰酸酯;
1-硫代异氰酸辛酯
英文别名:
1-isothiocyanatooctane;
1-Octyl isothiocyanate;
octanisothiocyanate;
1-octyl isothiocyanate;
n-butyl isothiocyanate;
1-isothiocyanato-octane;
1-isothiocyanatooctan;
n-Octyl isothiocyanate;
octylisothiocyanate
精确分子量/精确质量:
171.10800
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:
MFCD00041139
EINECS:
224-625-5
BRN:
1760783
InChI:
The Key: YEZHGQZHWKJPCM-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
透明黄色液体
密度:
0.88
沸点:
125 °C (7 mmHg)
闪点:
94 °C
折射率:
1.49
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:0.880

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,常压):不确定

6.       沸点(ºC,7mmHg):124-126

7.       折射率:不确定

8.       闪点(ºC):69

9.       比旋光度(º):不确定

10.    燃点(ºC):69

11.    蒸气压(kPa,25ºC):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:
8
海关代码:
2930909090
危险类别码:
36/37/38-20/21/22
安全说明:
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。
:
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 75-15-0

    二硫化碳

  • +

  • 111-86-4

    辛胺

  • ~95%

  • 4430-45-9

    1-异硫代氰酸辛酯

  • 70159-85-2

    1-octyl isocyanide

  • ~94%

  • 4430-45-9

    1-异硫代氰酸辛酯

  • 83962-19-0

    ethyl octylcarbamodithioate

  • ~90%

  • 4430-45-9

    1-异硫代氰酸辛酯

  • +

  • 75-08-1

    乙硫醇

毒理性展开↓

毒理学数据:

主要的刺激性影响

在皮肤上面:在皮肤和粘膜上造成腐蚀性影响,刺激皮肤和粘膜

   在眼睛上面:强烈腐蚀性影响,刺激的影响

   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: N-Octyl isothiocyanate Material Safety Data Sheet
Synonym:
CAS: 4430-45-9
Section 1 - Chemical Product   MSDS Name:N-Octyl isothiocyanate Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4430-45-9 N-Octyl isothiocyanate 224-625-5
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:
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.
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# 4430-45-9: 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: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 125 deg C @ 7.00mm
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 94 deg C ( 201.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .8800g/cm3
Molecular Formula:
Molecular Weight: 171.30

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.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4430-45-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N-Octyl 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
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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 4430-45-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4430-45-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4430-45-9 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:54.21

2、   摩尔体积(m3/mol):189.8

3、   等张比容(90.2K):442.8

4、   表面张力(dyne/cm):29.6

5、   极化率10-24cm3):21.49

计算化学数据


1.疏水参数计算参考值(XlogP):5

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:7

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:11

8.表面电荷:0

9.复杂度:117

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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  • 75-15-0

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