4,5-双(2-氰乙基硫代)-1,3-二硫醇-2-硫酮

4,5-双(2-氰乙基硫代)-1,3-二硫醇-2-硫酮 基本信息
CAS号 132765-35-6 分子式 C9H8N2S5
分子量 304.49800 精确质量  303.92900
PSA  186.75000 LogP  4.55066

基本信息 展开↓

CAS号:
132765-35-6
3D弹球模型:
立即前往扯扯看
分子式:
C9H8N2S5
分子量:
304.49800
中文名称:
4,5-双(2-氰乙基硫代)-1,3-二硫醇-2-硫酮
英文名称:
4,5-Bis(2-cyanoethylthio)-1,3-dithiole-2-thione
中文别名:
4,5-双(2-氰乙基硫代)-1,3-二硫醇-2-硫酮;
4,5-双(2-氰乙基硫代)-1,3-二硫醇-2-硫酮(>98.0%(HPLC)(N))
英文别名:
4,5-Bis(2-cyanoethylthio)-1,3-dithiole-2-thione;
4,5-BIS(2-CYANOETHYLTHIO)-1,3-DITHIOL-2-THIONE;
3-[[5-(2-cyanoethylsulfanyl)-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]propanenitrile
精确分子量/精确质量:
303.92900
极性分子表面积/PSA:
186.75000
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。
InChI:
The Key: DRMGXZWMQXEMKB-UHFFFAOYSA-N

物化性质展开↓

密度:
1.51g/cm3
沸点:
512.8ºC at 760 mmHg
闪点:
264ºC
折射率:
1.729
蒸汽压:
1.25E-10mmHg at 25°C
其它信息:

1.        性状:未确定

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,KPa):未确定

7.         折射率:未确定

8.         闪点(ºC):未确定

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↓

海关代码:
2930909090

合成路线查看所有的合成路线

  • 2417-90-5

    3-溴丙腈

  • +

  • 72022-68-5

    二(四乙基铵)二(2-硫代-1,3-二噻唑-4,5-二硫醇酸根)锌酸盐

  • ~83%

  • 132765-35-6

    4,5-双(2-氰乙基硫代)-1,3-二硫醇-2-硫酮

  • 2417-90-5

    3-溴丙腈

  • ~63%

  • 132765-35-6

    4,5-双(2-氰乙基硫代)-1,3-二硫醇-2-硫酮

MSDS 展开↓

  4,5-Bis(2-cyanoethylthio)-1,3-dithiole-2-thione      Revision number: 1    
  SAFETY DATA SHEET

Section 1. BASE INFORMATION
  Product name:        4,5-Bis(2-cyanoethylthio)-1,3-dithiole-2-thione    

  Revision number:        1    

Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
    Category 3
  Acute toxicity (Oral)
  Acute toxicity (Dermal)        Category 3    
    Category 3
  Acute toxicity (Inhalation)
  Skin corrosion/irritation        Category 2    
    Category 2A
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements
  Pictograms or hazard symbols
  Signal word        Danger    
  Hazard statement        Toxic by inhalation, in contact with skin and if swallowed    
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements
  [Prevention]        Avoid breathing.    
    Use only outdoors or in a well-ventilated area.
    Do not eat, drink or smoke when using this product.
    Wash hands thoroughly after handling.
    Wear protective gloves and eye/face protection.
    IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
  [Response]
    breathing. Call a POISON CENTER or doctor/physician.
    IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. Rinse
    mouth.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
    if present and easy to do. Continue rinsing.
    If eye irritation persists: Get medical advice/attention.
    IF ON SKIN: Gently wash with plenty of soap and water.
    If skin irritation occurs: Get medical advice/attention.
    Remove/Take off immediately all contaminated clothing.
    Wash contaminated clothing before reuse.
    Call a POISON CENTER or doctor/physician if you feel unwell.

Section 2. HAZARDS IDENTIFICATION
  [Storage]        Store in a well-ventilated place. Keep container tightly closed.    
    Store locked up.
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Component(s):        4,5-Bis(2-cyanoethylthio)-1,3-dithiole-2-thione    
    >98.0%(LC)
  Percent:
  CAS Number:        132765-35-6    
  Chemical Formula:        C9H8N2S5    

Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Call a POISON CENTER or doctor/physician.
    Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
  Skin contact:
    soap and water. Call a POISON CENTER or doctor/physician.
    Rinse cautiously with water for several minutes. Remove contact lenses, if present
  Eye contact:
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
  Ingestion:        Immediately call a POISON CENTER or doctor/physician. Rinse mouth.    
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.    
  media:
  Specific hazards:        Take care as it may decompose upon combustion or in high temperatures to    
    generate poisonous fume.
  Specific methods:        Fire-extinguishing work is done from the windward and the suitable fire-extinguishing    
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use extra personal protective equipment (P3 filter respirator for toxic particles). Keep    
  protective equipment and people away from and upwind of spill/leak. Entry to non-involved personnel should
  emergency procedures: be controlled around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.

Section 7. HANDLING AND STORAGE
  Handling
    Handling is performed in a well ventilated place. Wear suitable protective equipment.
  Technical measures:
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a closed system if possible. Use a local exhaust if dust or aerosol will be
    generated.
    Avoid contact with skin, eyes and clothing.
  Advice on safe handling:
  Storage
    Keep container tightly closed. Store in a cool, dark and well-ventilated place.
  Storage conditions:
    Store locked up.

Section 7. HANDLING AND STORAGE
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Law is followed.    

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust. Also install safety shower and eye bath.    
  Personal protective equipment
  Respiratory protection: Dust respirator, self-contained breathing apparatus(SCBA), supplied air respirator,
    etc. Use respirators approved under appropriate government standards and follow
    local and national regulations.
  Hand protection:        Impervious gloves.    
  Eye protection:        Safety goggles. A face-shield, if the situation requires.    
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
    Solid
  Physical state (20°C):
  Form:        crystal - powder    
  Color:        Reddish yellow - Deep yellow red    
  Odor:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
  Boiling Point/Range:        No data available    
  Flash Point:        No data available    
  Explosive limits
  Lower:        No data available    
  Upper:        No data available    
  Density:        No data available    
  Solubility:        Soluble in : Acetonitrile    

Section 10. STABILITY AND REACTIVITY
    Stable under proper conditions.
  Stability:
  Reactivity:        No special reactivity has been reported.    
  Incompartible materials: oxidizing agents
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Sulphur oxides
  Products:

Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
  NTP =        No data available    
  Reproductive toxicity:        No data available    

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
  Crustacea:        No data available    
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobillity in soil
  log Pow:        No data available    

Section 12. ECOLOGICAL INFORMATION
  Soil adsorption (Koc): No data available
  Henry's Law        No data available    
  constant(PaM3/mol):

Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
    with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
    Observe all federal, state and local regulations when disposing of the substance.

Section 14. TRANSPORT INFORMATION
    6.1: Toxic substance.
  Hazards Class:
  UN-No:        2811    
  Proper shipping name:        Toxic solid, organic, n.o.s.    
  Packing group:        III    

Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26,
  2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
    prescribed.


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:80.18

2、摩尔体积(cm3/mol):200.8

3、等张比容(90.2K):616

4、表面张力(dyne/cm):88.4

5、介电常数:无可用的

6、极化率(10-24cm3):31.78

7、单一同位素质量:303.929098 Da

8、标称质量:304 Da

9、平均质量:304.4982 Da

计算化学数据


1.疏水参数计算参考值(XlogP):2.8

2.氢键供体数量:0

3.氢键受体数量:7

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181

7.重原子数量:16

8.表面电荷:0

9.复杂度:361

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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