6-(二丁基氨基)-1,3,5-三唑-2,4-二硫醇

6-(二丁基氨基)-1,3,5-三唑-2,4-二硫醇 基本信息
CAS号 29529-99-5 分子式 C11H20N4S2
分子量 272.43300 精确质量 　272.11300
PSA 　119.51000 LogP 　2.85560
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目录
基本信息 物化性质 安全信息 化学图谱 毒性 MSDS 海关数据 结构与计算数据

基本信息 展开↓

CAS号：
29529-99-5
3D弹球模型：
立即前往扯扯看
分子式：
C11H20N4S2
分子量：
272.43300
中文名称：
6-(二丁基氨基)-1,3,5-三唑-2,4-二硫醇
英文名称：
6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione
中文别名：
6-(二丁基氨基)-1,3,5-三唑-2,4-二硫醇;
油酸二丁铵;
6-(二丁氨基)-1,3,5-三嗪-2,4-二硫醇
英文别名：
6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;
EINECS 249-682-3;
2-di-n-butylamino-1,3,5-triazine-4,6-dithiol;
6-(dibutylamino)-1,3,5-triazine-2,4(1H,3H)-dithione;
6-dibutylamino-1H-[1,3,5]triazine-2,4-dithione;
6-dibutylamino-S-triazine-2,4-dithiol;
2-(Dibutylamino)-4,6-dimercapto-1,3,5-triazine;
2-n-butylamino-4,6-dimercapto-s-triazine;
6-(Dibutylamino)-1,3,5-triazine-2,4-dithiol;
2-di-n-butylamino-4,6-dimercapto-s-triazine
精确分子量/精确质量：
272.11300
极性分子表面积/PSA：
119.51000
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：
249-682-3
InChI：
The Key: IXDGHAZCSMVIFX-UHFFFAOYSA-N

物化性质展开↓

密度：
1.22g/cm3
熔点：
143ºC
沸点：
343.7ºC at 760mmHg
闪点：
161.7ºC
折射率：
1.621
蒸汽压：
6.9E-05mmHg at 25°C
存储条件/存储方法：

保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

稳定性相关：

如果遵照规格使用和储存则不会分解，未有已知危险反应

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）：143

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,25ºC）：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：
2933699090

化学图谱

  1. 油酸二丁铵红外图谱(IR1)

  2. 油酸二丁铵红外图谱(IR2)

  3. 油酸二丁铵核磁图(13CNMR)

  4. 油酸二丁铵核磁图(1HNMR)

  5. 油酸二丁铵质谱(MS)

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毒理性展开↓

生态数据：

若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

  6-(Dibutylamino)-1,3,5-triazine-2,4-dithiol      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        6-(Dibutylamino)-1,3,5-triazine-2,4-dithiol    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
    Not classified
  HEALTH HAZARDS
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols        None    
    No signal word
  Signal word
  Hazard statements        None    
    None
  Precautionary statements:
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        6-(Dibutylamino)-1,3,5-triazine-2,4-dithiol    
  Percent:        >98.0%(LC)(N)    
  CAS Number:        29529-99-5    
  Synonyms:        2-(Dibutylamino)-4,6-dimercapto-1,3,5-triazine    
  Chemical Formula:        C11H20N4S2    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Get medical advice/attention if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Rinse skin with    
    water/shower. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        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.
  Ingestion:        Get medical advice/attention if you feel unwell. 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 arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  6-(Dibutylamino)-1,3,5-triazine-2,4-dithiol
Section 5. FIRE-FIGHTING MEASURES
  Precautions for firefighters: 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
    Use personal protective equipment. Keep people away from and upwind of spill/leak.
  Personal precautions,
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: 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
  Precautions for safe 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 local exhaust if dust or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Comply with laws.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
    Install a closed system or local exhaust as possible so that workers should not be
  Engineering controls:
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
  Eye protection:        Safety glasses. A face-shield, if the situation requires.    
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
  Form:        Crystal- Powder    
  Colour:        White - Very pale yellow    
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:143°C
    No data available
  Boiling point/range:
  Flash point:        No data available    
  Flammability or explosive
  limits:
    No data available
  Lower:
  Upper:        No data available    
    No data available
  Relative density:
  Solubility(ies):
    No data available
  [Water]
  [Other solvents]
    Pyridine
  Soluble:
  6-(Dibutylamino)-1,3,5-triazine-2,4-dithiol
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Sulfur oxides
  products:
Section 11. TOXICOLOGICAL INFORMATION
    No data available
  Acute Toxicity:
  Skin corrosion/irritation: No data available
    No data available
  Serious eye
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
  NTP =        No data available    
    No data available
  Reproductive toxicity:
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
    No data available
  Soil adsorption (Koc):
  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
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
    Not listed
  UN-No:
Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.
  6-(Dibutylamino)-1,3,5-triazine-2,4-dithiol

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2933699090

概述：
2933699090 其他结构上含非稠合三嗪环化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:20.0%
申报要素：
品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
摘要/Summary：
2933699090 other compounds containing an unfused triazine ring (whether or not hydrogenated) in the structure。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:20.0%

分子结构与计算化学数据展开↓

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:2

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:5

6.拓扑分子极性表面积104

7.重原子数量:17

8.表面电荷:0

9.复杂度:307

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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