3386-97-8

• 常用中文名：异硫氰酸3-丁烯-1-基酯
• 常用英文名：3-buten-1-yl isothiocyanate
• CAS号：3386-97-8
• 分子式：C₅H₇NS
• 分子量：113.18100
• 发布时间：2018-07-23 17:12:07
• 更新时间：2024-01-05 18:19:19

名称

• 中文名: 3-丁烯基异硫氰酸酯
• 英文名: 4-isothiocyanatobut-1-ene
• 中文别名: 异硫氰酸3-丁烯-1-基酯
• 英文别名: Isothiocyanic Acid 3-Buten-1-yl Ester; But-3-enylisothiocyanat; but-3-en-1-yl isothiocyanate; 3-butenyl-ITC; but-3-enyl isothiocyanate; 1-Butene,4-isothiocyanato; EINECS 222-209-8; 3-Buten-1-yl Isothiocyanate; 3-butenylisothiocyanate

物化性质

• 密度: 0.9g/cm3
• 沸点: 163.3ºC at 760 mmHg
• 分子式: C₅H₇NS
• 分子量: 113.18100
• 闪点: 44.2ºC
• 精确质量: 113.03000
• PSA: 44.45000
• LogP: 1.66530
• 外观性状: 液体;Colorless to Light orange to Yellow clear liquid
• 折射率: 1.484
• 储存条件:

  常温， 避光，通风干燥处，密封保存

• 稳定性:

  常温常压下稳定

• 分子结构:

  1、 摩尔折射率：35.77

  2、 摩尔体积（m³/mol）：125.0

  3、 等张比容（90.2K）：288.4

  4、 表面张力（dyne/cm）：28.2

  5、 极化率（10^-24cm³）：14.18

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.7

  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:3

  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:7

  8.表面电荷:0

  9.复杂度:92.3

  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℃）：0.99

  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,5.2kPa）：77

  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（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：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

MSDS

3-Buten-1-yl Isothiocyanate Revision number: 5 SAFETY DATA SHEET Section1. IDENTIFICATION Product name:3-Buten-1-yl Isothiocyanate Revision number:5 Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDS Category 3 Flammable liquids HEALTH HAZARDS Category 3 Acute toxicity (Oral) Acute toxicity (Inhalation)Category 3 Category 2 Skin corrosion/irritation Serious eye damage/eye irritationCategory 2A Respiratory tract irritation Specific target organ toxicity - Single exposure [Category 3] Not classified ENVIRONMENTAL HAZARDS GHS label elements, including precautionary statements Pictograms or hazard symbols Signal wordDanger Flammable liquid and vapour Hazard statements Toxic if swallowed or if inhaled Causes skin irritation Causes serious eye irritation May cause respiratory irritation Precautionary statements: Keep away from heat/sparks/open flames/hot surfaces. - No smoking. [Prevention] Keep container tightly closed. Use explosion-proof electrical/ventilating/lighting equipment. Take precautionary measures against ignition by the static discharge and the spark. Avoid breathing dust/fume/gas/mist/vapours/spray. 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/eye protection/face protection. 3-Buten-1-yl Isothiocyanate Section2. HAZARDS IDENTIFICATION [Response]IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for 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 (or hair): Remove/Take off immediately all contaminated clothing. Rinse skin with water/shower. If skin irritation occurs: Get medical advice/attention. Take off contaminated clothing and wash before reuse. Call a POISON CENTER or doctor/physician if you feel unwell. [Storage]Store in a well-ventilated place. Keep container tightly closed. Store locked up. Dispose of contents/container through a waste management company authorized by [Disposal] the local government. Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance Substance/mixture: Components:3-Buten-1-yl Isothiocyanate Percent:>95.0%(GC) CAS Number:3386-97-8 Synonyms:Isothiocyanic Acid 3-Buten-1-yl Ester Chemical Formula:C5H7NS Section4. 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. Skin contact:Remove/Take off immediately all contaminated clothing. Gently wash with plenty of soap and water. 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:Immediately call a POISON CENTER or doctor/physician. Rinse mouth. A rescuer should wear personal protective equipment, such as rubber gloves and air- Protection of first-aiders: tight goggles. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, carbon dioxide. media: Unsuitable extinguishing Water (It may scatter and spread fire.) media: Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to from the chemical: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 Personal precautions,Use extra personal protective equipment (self-contained breathing apparatus). Keep protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non- emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc. Environmental precautions: Prevent product from entering drains. 3-Buten-1-yl Isothiocyanate Section6. ACCIDENTAL RELEASE MEASURES Methods and materials for Absorb spilled material in dry sand or inert absorbent before recovering it into an containment and cleaning airtight container. In case of large amount of spillage, contain a spill by bunding. up: Adhered or collected material should be promptly disposed of, in accordance with 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. Prevent generation of vapour or mist. 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. Wash hands and face thoroughly after handling. Use a closed system if possible. Use a ventilation, local exhaust if vapour 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, dark and well-ventilated place. Store under inert gas. Protect from moisture. Store locked up. Store away from incompatible materials such as oxidizing agents. Moisture-sensitive 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: Half or full facepiece 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. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Liquid Form:Clear Colour:Colorless - Yellow Odour:No data available pH: No data available Melting point/freezing point:No data available Boiling point/range:77°C/2.8kPa Flash point:No data available Flammability or explosive limits: Lower:No data available Upper:No data available 0.99 Relative density: Solubility(ies): [Water]No data available [Other solvents]No data available 3-Buten-1-yl Isothiocyanate Section10. STABILITY AND REACTIVITY Chemical stability:Stable under proper conditions. Possibility of hazardous No special reactivity has been reported. reactions: Conditions to avoid:Spark, Open flame, Static discharge 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 No data available NTP = Reproductive toxicity:No data available Section12. ECOLOGICAL INFORMATION Ecotoxicity: Fish:No data available Crustacea:No data available Algae:No data available Persistence / degradability: No data available BioaccumulativeNo data available potential(BCF): Mobility in soil No data available Log Pow: 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. You may be able to burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION 3: Flammable liquid. Hazards Class: Subsidiary risk:6.1: Toxic substance. UN-No:1992 Proper shipping name:Flammable liquid, toxic, n.o.s. Packing group:III 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. 3-Buten-1-yl Isothiocyanate SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 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

安全

• 危险品运输编码: 1992.0
• 海关编码: 2930909090

合成路线

75-15-0 2524-49-4 ~% 3386-97-8

文献：Journal of Organic Chemistry, , vol. 37, # 8 p. 1162 - 1168

463-71-8 2524-49-4 ~% 3386-97-8

文献：Vermeulen, Martijn; Zwanenburg, Binne; Chittenden, Gordon J.F.; Verhagen, Hans European Journal of Medicinal Chemistry, 2003 , vol. 38, # 7-8 p. 729 - 737

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海关

海关编码	2930909090
中文概述	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
Summary	2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%