4430-45-9

• 常用中文名：异硫氰酸正辛酯
• 常用英文名：octyl isothiocyanate
• CAS号：4430-45-9
• 分子式：C₉H₁₇NS
• 分子量：171.30300
• 发布时间：2018-03-07 08:00:00
• 更新时间：2024-01-17 13:20:54

名称

• 中文名: 1-异硫代氰酸辛酯
• 英文名: 1-isothiocyanatooctane
• 中文别名: 1-辛基异硫氰酸酯; 1-硫代异氰酸辛酯
• 英文别名: n-Octyl isothiocyanate; n-butyl isothiocyanate; 1-Octyl isothiocyanate; 1-isothiocyanatooctan; MFCD00041139; octylisothiocyanate; EINECS 224-625-5; octanisothiocyanate; 1-isothiocyanato-octane

物化性质

• 密度: 0.88
• 沸点: 125 °C (7 mmHg)
• 分子式: C₉H₁₇NS
• 分子量: 171.30300
• 闪点: 94 °C
• 精确质量: 171.10800
• PSA: 44.45000
• LogP: 3.44970
• 外观性状: 透明黄色液体
• 折射率: 1.49
• 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

• 分子结构:

  1、 摩尔折射率：54.21

  2、 摩尔体积（m³/mol）：189.8

  3、 等张比容（90.2K）：442.8

  4、 表面张力（dyne/cm）：29.6

  5、 极化率（10 ^-24cm ³）：21.49

• 计算化学:

  1.疏水参数计算参考值（XlogP）: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:7

  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:11

  8.表面电荷:0

  9.复杂度:117

  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：0.880

  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）：不确定

  6. 沸点（ºC,7mmHg）：124-126

  7. 折射率：不确定

  8. 闪点（ºC）：69

  9. 比旋光度（º）：不确定

  10. 燃点（ºC）：69

  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：不确定

MSDS

Name: N-Octyl isothiocyanate Material Safety Data Sheet Synonym: CAS: 4430-45-9 Section 1 - Chemical Product MSDS Name:N-Octyl isothiocyanate Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 4430-45-9 N-Octyl isothiocyanate 224-625-5 Hazard Symbols: XI Risk Phrases: 36/37 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes and respiratory system. Potential Health Effects Eye: Causes eye irritation. Skin: May cause skin irritation. Ingestion: May cause irritation of the digestive tract. 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. Chronic: Not available. Section 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Ingestion: Get medical aid. Wash mouth out with 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: 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 water spray, dry chemical, carbon dioxide, or chemical 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. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 4430-45-9: 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: light yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 125 deg C @ 7.00mm Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: 94 deg C ( 201.20 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: .8800g/cm3 Molecular Formula: Molecular Weight: 171.30 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 4430-45-9 unlisted. LD50/LC50: Not available. Carcinogenicity: N-Octyl 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 No information available. IMO No information available. RID/ADR No information available. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XI Risk Phrases: R 36/37 Irritating to eyes and respiratory system. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 4430-45-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 4430-45-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 4430-45-9 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

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，刺激皮肤和粘膜 在眼睛上面：强烈腐蚀性影响，刺激的影响 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: Harmful;
• 风险声明 (欧洲): 36/37/38-20/21/22
• 安全声明 (欧洲): S36/37/39-S26
• 危险品运输编码: 2810
• 包装等级: III
• 危险类别: 8
• 海关编码: 2930909090

合成路线

70159-85-2 ~94% 4430-45-9

文献：Arisawa, Mieko; Ashikawa, Masanori; Suwa, Atsushi; Yamaguchi, Masahiko Tetrahedron Letters, 2005 , vol. 46, # 10 p. 1727 - 1729

75-15-0 111-86-4 ~95% 4430-45-9

文献：Sun, Nan; Li, Bin; Shao, Jianping; Mo, Weimin; Hu, Baoxiang; Shen, Zhenlu; Hu, Xinquan Beilstein Journal of Organic Chemistry, 2012 , vol. 8, p. 61 - 70

75-15-0 1894-03-7 ~72% 4430-45-9

文献：Albanese; Penso Synthesis, 1991 , # 11 p. 1001 - 1002

83962-19-0 ~90% 4430-45-9 75-08-1

文献：Blotny, Grzegorz Liebigs Annalen der Chemie, 1982 , # 10 p. 1927 - 1932

70690-19-6 1147550-11-5 ~3% 19942-78-0 4430-45-9

文献：Iranpoor, Nasser; Firouzabadi, Habib; Shaterian, Hamid Reza Phosphorus, Sulfur and Silicon and the Related Elements, 2005 , vol. 180, # 9 p. 2093 - 2096

111-86-4 ~% 4430-45-9

文献：Blotny, Grzegorz Liebigs Annalen der Chemie, 1982 , # 10 p. 1927 - 1932

上下游产品

上游产品  6
70159-85-2 75-15-0 111-86-4 1894-03-7
83962-19-0 70690-19-6
下游产品  0

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%