4426-83-9

• 常用中文名：1-异硫代氰酸庚酯
• 常用英文名：1-Heptyl isothiocyanate
• CAS号：4426-83-9
• 分子式：C₈H₁₅NS
• 分子量：157.27600
• 发布时间：2018-02-16 08:00:00
• 更新时间：2024-01-24 20:36:25

名称

• 中文名: 1-异硫代氰酸庚酯
• 英文名: heptyl isothiocyanate
• 中文别名: 异硫氰酸庚酯; 1-异硫氰酸庚酯
• 英文别名: EINECS 224-610-3; 1-isothiocyanatoheptane; 1-Heptyl isothiocyanate; MFCD00041138

物化性质

• 密度: 0.91
• 沸点: 235 °C
• 分子式: C₈H₁₅NS
• 分子量: 157.27600
• 闪点: 106 °C
• 精确质量: 157.09300
• PSA: 44.45000
• LogP: 3.05960
• 外观性状: 灰黄色液体
• 折射率: 1.4905-1.4925
• 储存条件:

  避光，通风干燥处，密封保存

• 稳定性:

  常温常压下稳定，无色液体

• 分子结构:

  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 ^-24cm ³）：19.66

• 计算化学:

  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

• 更多:

  1. 性状：无色液体

  2. 密度（g/mL）：0.91

  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

MSDS

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

毒性和生态

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

• 危害码 (欧洲): Xn
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S36/37/39-S26
• 危险品运输编码: 2810
• 包装等级: II
• 危险类别: 6.1
• 海关编码: 2930909090

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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%