17701-76-7

• 常用中文名：异硫氰酸叔辛酯
• 常用英文名：tert-octyl isothiocyanate
• CAS号：17701-76-7
• 分子式：C₉H₁₇NS
• 分子量：171.30300
• 相关类别： 化学试剂 有机试剂 硫氰酸盐/异硫氰酸酯
• 发布时间：2018-07-03 15:10:18
• 更新时间：2024-01-02 08:37:30

名称

• 中文名: 异硫氰酸叔辛酯
• 英文名: 2-isothiocyanato-2,4,4-trimethylpentane
• 中文别名: 叔辛基异硫氰酸酯
• 英文别名: MFCD00004817; EINECS 241-710-2; 1,1,3,3-Tetramethyl-butylisothiocyanat; 1,1,3,3-tetramethyl-butyl isothiocyanate; tert-octyl isothiocyanate; 2-Isothiocyanato-2,4,4-trimethyl-pentan; Pentane,2-isothiocyanato-2,4,4-trimethyl; t-octyl isothiocyanate

物化性质

• 密度: 1.199
• 沸点: 227.7ºC at 760mmHg
• 分子式: C₉H₁₇NS
• 分子量: 171.30300
• 闪点: 69 °C
• 精确质量: 171.10800
• PSA: 44.45000
• LogP: 3.30400
• 外观性状: 透明黄色至橙色-棕色液体
• 折射率: 1.483-1.487
• 储存条件: 0-6°C
• 分子结构:

  1、 摩尔折射率：54.54

  2、 摩尔体积（m³/mol）：197.0

  3、 等张比容（90.2K）：442.5

  4、 表面张力（dyne/cm）：25.4

  5、 极化率（10^-24cm³）：21.62

• 计算化学:

  1.疏水参数计算参考值（XlogP）:4.3

  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:11

  8.表面电荷:0

  9.复杂度:171

  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：不确定

  2. 密度（g/mL,25/4℃）：1.199

  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, 5.2kPa）：不确定

  7. 折射率：1.483-1.487

  8. 闪点（ºC）：69

  9. 比旋光度（º）：不确定

  10. 自燃点或引燃温度（ºC）：不确定

  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: Tert-Octyl Isothiocyanate 94% Material Safety Data Sheet Synonym: None Known CAS: 17701-76-7 Section 1 - Chemical Product MSDS Name:Tert-Octyl Isothiocyanate 94% Material Safety Data Sheet Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 17701-76-7 Tert-Octyl Isothiocyanate 94% 241-710-2 Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.Moisture sensitive. Potential Health Effects Eye: Causes eye irritation. May cause conjunctivitis, ulceration and turbidity of the cornea. Skin: Causes skin irritation. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material. May cause cyanosis of the extremities. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause liver and kidney damage. Inhalation: Causes respiratory tract irritation. Exposure produces central nervous system depression. May cause asthma and shortness of breath. Aspiration may lead to pulmonary edema. At high concentrations, isocyanates affect mucous membranes of the respiratory tract and may lead to fatal pulmonary edema. Exposure to low and often even unmeasurable isocyanate concentration results in sensitization. Can produce delayed pulmonary edema. In rare instances, exposure may cause sensitization, resulting in inflammation of the mucous membranes and in eczematous eruptions. Chronic: May cause liver and kidney damage. Effects may be delayed. May cause lung damage. Repeated or prolonged exposure may cause allergic reactions in sensitive individuals. Inhalation of product may aggravate existing chronic repiratory problems such as asthma, emphysema or bronchitis. 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: Do not induce vomiting. Never give anything by mouth to an unconscious person. 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 breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask. Notes to Physician: For ingestion, the stomach sould be intubated, aspirated, and lavaged with a slurry of activated charcoal--protect the airway from aspiration of gastric contents. 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. Combustion generates toxic fumes. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Combustible liquid. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated. Runoff from fire control or dilution water may cause pollution. Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Do NOT get water inside containers. For small fires, use dry chemical, carbon dioxide, water spray or regular foam. For large fires, use water spray, fog or regular 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. Use a spark-proof tool. Provide ventilation. Do not get water inside containers. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not allow contact with water. Use only in a chemical fume hood. Wash clothing before reuse. Discard contaminated shoes. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Keep from contact with moist air and steam. Storage: Keep away from sources of ignition. Store in a tightly closed container. Keep refrigerated. (Store below 4C/39F.) 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# 17701-76-7: 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. 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: Clear liquid Color: colorless - yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: Not available. Autoignition Temperature: Not applicable. Flash Point: 69 deg C ( 156.20 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: 1.1990g/cm3 Molecular Formula: (CH3)3CCH2C(CH3)2NCS Molecular Weight: 171.30 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, ignition sources, moisture, excess heat, exposure to moist air or water. Incompatibilities with Other Materials: Moisture, acids, alcohols, amines, heat, oxidizing agents, strong bases. Hazardous Decomposition Products: Hydrogen cyanide, nitrogen oxides, carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, hydrocarbons. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 17701-76-7 unlisted. LD50/LC50: Not available. Carcinogenicity: Tert-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 Shipping Name: TEAR GAS SUBSTANCE, LIQUID, N.O.S.* Hazard Class: 6.1 UN Number: 1693 Packing Group: II IMO Shipping Name: TEAR GAS SUBSTANCE, LIQUID, N.O.S. Hazard Class: 6.1 UN Number: 1693 Packing Group: II RID/ADR Shipping Name: TEAR GAS SUBSTANCE, LIQUID, N.O.S. Hazard Class: 6.1 UN Number: 1693 Packing group: II 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 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 17701-76-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 17701-76-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 17701-76-7 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xn: Harmful;
• 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: III
• 危险类别: 6.1(b)
• 海关编码: 2930909090

合成路线

14542-93-9 ~89% 17701-76-7

文献：Adam, Waldemar; Bargon, Rainer M.; Bosio, Sara G.; Schenk, Wolfdieter A.; Stalke, Dietmar Journal of Organic Chemistry, 2002 , vol. 67, # 20 p. 7037 - 7041

107-39-1 ~% 17701-76-7

文献：US4237062 A1, ;

6959-72-4 ~% 17701-76-7

文献：Journal of the American Chemical Society, , vol. 78, p. 4358,4360

107-45-9 ~% 17701-76-7

文献：Journal of the American Chemical Society, , vol. 78, p. 4358,4360

107-45-9 13987-63-8 ~% 17701-76-7

文献：Journal of Organic Chemistry, , vol. 24, p. 1375

75-15-0 107-45-9 ~% 17701-76-7

文献：Journal of the American Chemical Society, , vol. 78, p. 4358,4360

上下游产品

上游产品  5
14542-93-9 107-39-1 6959-72-4 107-45-9
75-15-0
下游产品  1
6959-72-4

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%