1-异硫代氰酸庚酯

1-异硫代氰酸庚酯 基本信息
CAS号 4426-83-9 分子式 C8H15NS
分子量 157.27600 精确质量  157.09300
PSA  44.45000 LogP  3.05960

基本信息 展开↓

CAS号:
4426-83-9
3D弹球模型:
立即前往扯扯看
分子式:
C8H15NS
分子量:
157.27600
中文名称:
1-异硫代氰酸庚酯
英文名称:
HEPTYL ISOTHIOCYANATE
中文别名:
1-异硫代氰酸庚酯;
异硫氰酸庚酯;
1-异硫氰酸庚酯
英文别名:
HEPTYL ISOTHIOCYANATE;
1-isothiocyanatoheptane;
1-Heptyl isothiocyanate
精确分子量/精确质量:
157.09300
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。
EINECS:
224-610-3
InChI:
The Key: LIPUQNPCPLDDBO-UHFFFAOYSA-N

物化性质展开↓

密度:
0.91
沸点:
235 °C
闪点:
106 °C
折射率:
1.4905-1.4925
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,无色液体

其它信息:

1.       性状:无色液体

2.       密度(g/mL0.91

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):235

6.       沸点(ºC,5.2kPa):不确定

7.       折射率:1.4905-1.4925

8.       闪点(ºC):106

9.       比旋光度(º):不确定

10.    燃点(ºC):106

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:微溶于水

安全信息展开↓

包装等级:
II
风险类别:
6.1
海关代码:
2930909090
危险类别码:
R36/37/38
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

合成路线查看所有的合成路线

  • 463-71-8

    硫光气

  • +

  • 111-68-2

    庚胺

  • 4426-83-9

    1-异硫代氰酸庚酯

  • 1412426-99-3

    1412426-99-3

  • 4426-83-9

    1-异硫代氰酸庚酯

  • 111-68-2

    庚胺

  • 4426-83-9

    1-异硫代氰酸庚酯

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

   在眼睛上面:强烈腐蚀性影响,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: Heptyl Isothiocyanate Material Safety Data Sheet
Synonym: None
CAS: 4426-83-9
Section 1 - Chemical Product   MSDS Name:Heptyl Isothiocyanate Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4426-83-9 Heptane, 1-Isothiocyanato- ca 100 224-610-3
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Moisture sensitive.The toxicological properties of this material have not been fully investigated.Lachrymator (substance which increases the flow of tears).
Potential Health Effects
Eye:
Causes eye irritation. Lachrymator (substance which increases the flow of tears). May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. 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. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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. Do NOT allow victim to rub eyes or keep eyes closed.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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:
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Do NOT get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Provide ventilation. Do not get water inside containers.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Do not allow contact with water. Keep from contact with moist air and steam.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.

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# 4426-83-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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: 235 deg C @ 760.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 106 deg C ( 222.80 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: negligible in water
Specific Gravity/Density: .9100g/cm3
Molecular Formula: C8H15NS
Molecular Weight: 157.28

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, moisture, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Moisture, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4426-83-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Heptane, 1-Isothiocyanato- - 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, organic, n.o.s.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: Toxic liquid, organic, n.o.s.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 37/39 Wear suitable 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# 4426-83-9: No information available.
Canada
CAS# 4426-83-9 is listed on Canada's DSL List.
CAS# 4426-83-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4426-83-9 is listed on the TSCA inventory.


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:49.60

2、   摩尔体积(m3/mol):173.6

3、   等张比容(90.2K):404.2

4、   表面张力(dyne/cm):29.3

5、   极化率10-24cm3):19.66

计算化学数据


1.疏水参数计算参考值(XlogP):4.5

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:6

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:10

8.表面电荷:0

9.复杂度:106

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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