629-12-9

• 常用中文名：异硫氰酸戊酯
• 常用英文名：pentyl isothiocyanate
• CAS号：629-12-9
• 分子式：C₆H₁₁NS
• 分子量：129.22300
• 发布时间：2018-05-26 08:00:00
• 更新时间：2024-01-09 09:43:26

名称

• 中文名: 异硫氰酸戊酯
• 英文名: pentyl isothiocyanate
• 中文别名: 1-硫代异氰酸戊酯; 1-戊基异硫氰酸酯
• 英文别名: 1-isothiocyanatopentane; EINECS 211-075-6; MFCD00014444

物化性质

• 密度: 0.93
• 沸点: 95 °C
• 分子式: C₆H₁₁NS
• 分子量: 129.22300
• 闪点: 32°C
• 精确质量: 129.06100
• PSA: 44.45000
• LogP: 2.27940
• 折射率: 1.4965
• 储存条件:

  存放在充有干爽惰性气体的容器内，并放在阴凉，干爽处。储存的地方必须上锁，钥匙必须交给技术专家和他们的助手保管。避免湿气和水分。远离氧化剂。切勿与酸存放在一起。

• 稳定性:

  远离氧化剂，水分，酒精，胺。

• 分子结构:

  1、 摩尔折射率：40.38

  2、 摩尔体积（m³/mol）：141.2

  3、 等张比容（90.2K）：327.0

  4、 表面张力（dyne/cm）：28.7

  5、 极化率（10^-24cm³）：16.01

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  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:4

  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:8

  8.表面电荷:0

  9.复杂度:84.5

  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,25/4℃）：0.93

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：95

  5. 沸点（ºC,常压）：191-193

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：1.4965

  8. 闪点（ºC）：32

  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：与水可水解。

MSDS

Name: Pentyl isothiocyanate 95+% Material Safety Data Sheet Synonym: n-Amylisothiocyanat CAS: 629-12-9 Section 1 - Chemical Product MSDS Name:Pentyl isothiocyanate 95+% Material Safety Data Sheet Synonym:n-Amylisothiocyanat Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 629-12-9 Pentyl isothiocyanate 95+% 211-075-6 Hazard Symbols: C Risk Phrases: 20/21/22 34 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful by inhalation, in contact with skin and if swallowed. Causes burns.Moisture sensitive. Potential Health Effects Eye: Causes eye burns. Lachrymator (substance which increases the flow of tears). Skin: Harmful if absorbed through the skin. Causes skin burns. Ingestion: Harmful if swallowed. Causes gastrointestinal tract burns. Inhalation: Harmful if inhaled. Causes chemical burns to the respiratory tract. Chronic: Not available. 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 immediately. Skin: Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Do not induce vomiting. Get medical aid immediately. Inhalation: Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. 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. Extinguishing Media: Use foam, dry chemical, or carbon dioxide. 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. Section 7 - HANDLING and STORAGE Handling: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood. Storage: Store in a cool, dry place. Store in a tightly closed container. Corrosives area. Store under nitrogen. 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# 629-12-9: Personal Protective Equipment Eyes: Not available. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. 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: 117 - 119 deg C @70mmHg Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: 0.93 Molecular Formula: C6H11NS Molecular Weight: 129 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials, exposure to moist air or water. Incompatibilities with Other Materials: Bases, amines, strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 629-12-9 unlisted. LD50/LC50: Not available. Carcinogenicity: Pentyl isothiocyanate - 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: CORROSIVE LIQUID, TOXIC, N.O.S.* Hazard Class: 8 (6.1) UN Number: 2922 Packing Group: III IMO Shipping Name: CORROSIVE LIQUID, TOXIC, N.O.S. Hazard Class: 8 (6.1) UN Number: 2922 Packing Group: III RID/ADR Shipping Name: CORROSIVE LIQUID, TOXIC, N.O.S. Hazard Class: 8 (6.1) UN Number: 2922 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: C Risk Phrases: R 20/21/22 Harmful by inhalation, in contact with skin and if swallowed. R 34 Causes burns. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 Wear suitable protective clothing, 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# 629-12-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 629-12-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 629-12-9 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 对水稍微有危害的，不要让未稀释或者大量产品接触地下水，水道或者污水系统。若无政府许可，勿将材料排入周围环境。

安全

• 风险声明 (欧洲): R10
• 安全声明 (欧洲): S26-S36/37/39
• 危险品运输编码: 3080
• 包装等级: III
• 危险类别: 8

合成路线

541-41-3 110-58-7 ~90% 629-12-9

文献：The Green Cross Corporation Patent: US5750545 A1, 1998 ;

75-15-0 110-58-7 ~61% 629-12-9

文献：Munch, Henrik; Hansen, Jon S.; Pittelkow, Michael; Christensen, Jorn B.; Boas, Ulrik Tetrahedron Letters, 2008 , vol. 49, # 19 p. 3117 - 3119

646-14-0 17356-08-0 ~88% 629-12-9

文献：Kim; Song; Ryu Synthetic Communications, 1994 , vol. 24, # 8 p. 1101 - 1105

87488-23-1 17356-08-0 ~% 629-12-9

文献：Tetrahedron Letters, , vol. 38, # 9 p. 1597 - 1598

110-58-7 ~% 629-12-9

文献：Medicinal Chemistry Research, , vol. 22, # 7 p. 3119 - 3125

1412426-97-1 ~% 629-12-9

文献：Medicinal Chemistry Research, , vol. 22, # 7 p. 3119 - 3125

463-71-8 110-58-7 ~% 629-12-9

文献：Recueil des Travaux Chimiques des Pays-Bas, , vol. 45, p. 422 Chem. News J. Ind. Sci., , vol. 134, p. 5 Chem. Zentralbl., , vol. 98, # I p. 1300

上下游产品

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541-41-3 110-58-7 75-15-0 646-14-0
87488-23-1 463-71-8
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6318-96-3 53347-39-0