13980-76-2

• 常用中文名：5-巯基-1-(4-甲氧苯基)-1H-四唑
• 常用英文名：1-(4-METHOXYPHENYL)-1H-TETRAZOLE-5-THIOL
• CAS号：13980-76-2
• 分子式：C₈H₈N₄OS
• 分子量：208.24000
• 发布时间：2018-12-21 10:38:26
• 更新时间：2024-02-09 13:10:14

名称

• 中文名: 5-巯基-1-(对甲氧基苯基)四氮唑
• 英文名: 1-(4-methoxyphenyl)-2H-tetrazole-5-thione
• 中文别名: 1,2-二氢-1-(4-甲氧基苯基)-5H-四唑-5-硫酮; 1,2-二氢-1-(4-甲氧基苯基)-5H-四唑-5-硫酮; 1,2-二氢-1-(4-甲氧基苯基)-5H-四唑-5-硫酮/5-巯基-1-(4-甲氧苯基)-1H-四唑; 5-疏基-1-(4-甲氧基苯基)-1H-四唑
• 英文别名: 5-Mercapto-1-(4-methoxyphenyl)-1H-tetrazole

物化性质

• 密度: 1.45g/cm3
• 沸点: 305.9ºC at 760 mmHg
• 熔点: 156-160ºC
• 分子式: C₈H₈N₄OS
• 分子量: 208.24000
• 闪点: 138.8ºC
• 精确质量: 208.04200
• PSA: 91.63000
• LogP: 0.95960
• 外观性状: 固体;White to Almost white powder to crystal
• 蒸汽压: 0.000798mmHg at 25°C
• 折射率: 1.707
• 储存条件: 室温，干燥
• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.8

  2.氢键供体数量:1

  3.氢键受体数量:4

  4.可旋转化学键数量:2

  5.互变异构体数量:3

  6.拓扑分子极性表面积81.3

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:250

  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

• 更多:

  1. 性状：未确定

  2. 密度（g/mL,25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：156-160

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  分子结构数据 纠错 | 编辑

  1、摩尔折射率：55.96

  2、摩尔体积（cm³/mol）：143.5

  3、等张比容（90.2K）：387.4

  4、表面张力（dyne/cm）：53

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：22.18

  7、单一同位素质量：208.041881 Da

  8、标称质量：208 Da

  9、平均质量：208.2403 Da

MSDS

5-Mercapto-1-(4-methoxyphenyl)-1H-tetrazole Revision number: 5 SAFETY DATA SHEET Section1. IDENTIFICATION Product name:5-Mercapto-1-(4-methoxyphenyl)-1H-tetrazole Revision number:5 Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDS Category 1 Flammable solids HEALTH HAZARDSNot classified Not classified ENVIRONMENTAL HAZARDS GHS label elements, including precautionary statements Pictograms or hazard symbols Signal wordDanger Hazard statementsFlammable solid Precautionary statements: [Prevention]Keep away from heat/sparks/open flames/hot surfaces. - No smoking. Use explosion-proof electrical/ventilating/lighting equipment. Wear protective gloves/eye protection/face protection. Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance 5-Mercapto-1-(4-methoxyphenyl)-1H-tetrazole Components: Percent:>98.0%(T) CAS Number:13980-76-2 Synonyms:1-(4-Methoxyphenyl)-1H-tetrazole-5-thiol Chemical Formula:C8H8N4OS Section4. FIRST AID MEASURES Remove victim to fresh air and keep at rest in a position comfortable for breathing. Inhalation: 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. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, water spray, carbon dioxide. media: Specific hazards arising Explosion risk in case of fire. Fight fire remotely due to the risk of explosion. from the chemical:Take care as it may decompose upon combustion or in high temperatures to generate poisonous fume. 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: Keep containers cool by spraying with water. Eliminate all ignition sources if safe to do so. Special protectiveWhen extinguishing fire, be sure to wear personal protective equipment. equipment for firefighters: Section6. 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. Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in hazards:case of a fire. Use spark-proof tools and explosion-proof equipment. Section7. HANDLING AND STORAGE Precautions for safe handling Technical measures:Handling is performed in a well ventilated place. Wear suitable protective equipment. Be careful not to cause leakage, overflow, or dispersion. Steam should not be generated unnecessarily. Keep away from heat/sparks/open flame/hot surfaces. -No smoking. Take measures to prevent the build up of electrostatic charge. Use explosion-proof equipment. Avoid shock and friction. Wash hands and face before breaks and immediately after handling the product. 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. Be sure not to give the container unexpected impacts, such as falling down or falling off. Store away from incompatible materials such as oxidizing agents. Packaging material:Comply with laws. Section8. 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. 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. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Solid Form:Crystal- Powder Colour:White - Very pale yellow Odour:No data available Section9. PHYSICAL AND CHEMICAL PROPERTIES pH: No data available Melting point/freezing point:No data available Boiling point/range:No data available Flash point:No data available Flammability or explosive limits: Lower:No data available Upper:No data available Relative density:No data available Solubility(ies): [Water]No data available [Other solvents]No data available Section10. STABILITY AND REACTIVITY Chemical stability:Stable under proper conditions. Possibility of hazardous May explosively decompose on heating, shock, friction, etc. reactions: Conditions to avoid:Heat, Spark, Open flame, Static discharge, Shock, Friction Incompatible materials: Oxidizing agents Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Sulfur oxides products: Section11. TOXICOLOGICAL INFORMATION Acute Toxicity:No data available Skin corrosion/irritation: No data available Serious eyeNo data available damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: IARC =No data available NTP =No data available Reproductive toxicity:No data available Section12. ECOLOGICAL INFORMATION Ecotoxicity: Fish:No data available Crustacea:No data available No data available Algae: Persistence / degradability: No data available No data available Bioaccumulative potential(BCF): Mobility in soil Log Pow:No data available Soil adsorption (Koc):No data available Henry's LawNo data available constant(PaM3/mol): Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities and an expert of disposal. You may be able to dissolve or mix material with a combustible solvent and little by little burn in a chemical incinerator equipped with an afterburner and scrubber system. If a large amount of the substance is burned at a time, an explosion may occur. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION Hazards Class:4.1: Flammable solid. UN-No:1325 Section14. TRANSPORT INFORMATION Proper shipping name:Flammable solid, organic, n.o.s. Packing group:II Section15. 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. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 风险声明 (欧洲): 11
• 安全声明 (欧洲): 7/9-15-16-33
• 危险品运输编码: UN 1325
• 危险类别: 1.0
• 海关编码: 2933990090

合成路线

13078-26-7 ~% 13980-76-2

文献：Journal of the Indian Chemical Society, , vol. 58, # 11 p. 1087 - 1088

40207-03-2 ~% 13980-76-2

文献：Journal of the Indian Chemical Society, , vol. 58, # 11 p. 1087 - 1088

2284-20-0 ~% 13980-76-2

文献：Advanced Functional Materials, , vol. 23, # 26 p. 3344 - 3352

海关

海关编码	2933990090
中文概述	2933990090. 其他仅含氮杂原子的杂环化合物. 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: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
Summary	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%