50606-97-8

• 常用中文名：对辛基苯甲酰氯
• 常用英文名：4-octylbenzoyl chloride
• CAS号：50606-97-8
• 分子式：C₁₅H₂₁ClO
• 分子量：252.78000
• 相关类别： 有机原料 羧酸类化合物及衍生物 羧酸酰卤化物
• 发布时间：2018-04-20 08:00:00
• 更新时间：2024-01-09 19:40:05

名称

• 中文名: 对辛基苯甲酰氯
• 英文名: 4-octylbenzoyl chloride
• 英文别名: 4-n-octylbenzoyl chloride; p-n-Octylbenzoic acid chloride; EINECS 256-649-7; 4-Octyl-benzoylchlorid; 4-octyl-benzoyl chloride; Benzoyl chloride,4-octyl; 4-octylbenzoic acid chloride; 4-Octylbenzoyl chloride; p-n-octylbenzoyl chloride

物化性质

• 密度: 1.02 g/cm3
• 沸点: 337.5ºC at 760 mmHg ;193ºC (10 mmHg)
• 熔点: 0ºC
• 分子式: C₁₅H₂₁ClO
• 分子量: 252.78000
• 闪点: 158.6ºC
• 精确质量: 252.12800
• PSA: 17.07000
• LogP: 4.96860
• 外观性状: 透明淡黄色透明液体
• 折射率: 1.5175-1.5195
• 储存条件:

  保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

• 稳定性:

  如果遵照规格使用和储存则不会分解，未有已知危险反应

• 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:1

  4.可旋转化学键数量:8

  5.互变异构体数量:3

  6.拓扑分子极性表面积17.1

  7.重原子数量:17

  8.表面电荷:0

  9.复杂度:207

  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：液体

  2. 密度（g/mL,25ºC）：未确定

  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）：未确定

  6. 沸点（ºC，10mm hg）：193

  7. 折射率：1.5175-1.5195

  8. 闪点（°C）：> 121

  9. 比旋光度（ºC）：未确定

  10. 自燃点或引燃温度（ºC）： 未确定

  11. 蒸气压（kPa,20ºC）：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

Name: 4-Octylbenzoyl chloride 99% (titr.) Material Safety Data Sheet Synonym: CAS: 50606-97-8 Section 1 - Chemical Product MSDS Name:4-Octylbenzoyl chloride 99% (titr.) Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 50606-97-8 Benzoyl chloride, 4-octyl- 256-649-7 Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause 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: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. 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. Get medical aid immediately. 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. Remove contaminated clothing and shoes. Ingestion: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: Use agent most appropriate to extinguish fire. 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: Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation. 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. Storage: Store in a cool, dry place. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. 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. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels. Exposure Limits CAS# 50606-97-8: Personal Protective Equipment Eyes: Wear chemical splash goggles. 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 minimize contact with skin. 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: Clear liquid Color: clear light yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 193 deg C @ 10.00mm Hg Freezing/Melting Point: 0 deg C Autoignition Temperature: Not available. Flash Point: > 121 deg C (> 249.80 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C15H21ClO Molecular Weight: 252.78 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Irritating and toxic fumes and gases. Hazardous Polymerization: Not available. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 50606-97-8 unlisted. LD50/LC50: Not available. Carcinogenicity: Benzoyl chloride, 4-octyl- - 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 Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. 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# 50606-97-8: No information available. Canada CAS# 50606-97-8 is listed on Canada's NDSL List. CAS# 50606-97-8 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 50606-97-8 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 对水是稍微有危害的不要让未稀释或大量的产品接触地下水、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

• 危害码 (欧洲): C: Corrosive;
• 风险声明 (欧洲): R34
• 安全声明 (欧洲): 45-36/37/39-26
• 海关编码: 2916399090

合成路线

3575-31-3 ~99% 50606-97-8

文献：University of Virginia Patent Foundation Patent: US2012/214858 A1, 2012 ; Location in patent: Page/Page column 19; 21 ; US 20120214858 A1

79-37-8 2189-60-8 ~% 50606-97-8

文献：Tinh; Pourrere; Destrade Molecular crystals and liquid crystals, 1980 , vol. 62, # 1-2 p. 125 - 139

619-58-9 ~% 50606-97-8

文献：Baek, Dong Jae; MacRitchie, Neil; Anthony, Nahoum G.; MacKay, Simon P.; Pyne, Susan; Pyne, Nigel J.; Bittman, Robert Journal of Medicinal Chemistry, 2013 , vol. 56, # 22 p. 9310 - 9327

629-05-0 ~% 50606-97-8

文献：Baek, Dong Jae; MacRitchie, Neil; Anthony, Nahoum G.; MacKay, Simon P.; Pyne, Susan; Pyne, Nigel J.; Bittman, Robert Journal of Medicinal Chemistry, 2013 , vol. 56, # 22 p. 9310 - 9327

上下游产品

上游产品  5
3575-31-3 79-37-8 2189-60-8 619-58-9
629-05-0
下游产品  3
49763-66-8 61518-84-1 62808-20-2

海关

海关编码	2916399090
中文概述	2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 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, 丙烯酸、丙烯酸盐或酯应报明包装
Summary	2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%