14996-78-2

• 常用中文名：(’±)-2-苯基环庚酮
• 常用英文名：Cycloheptanone,2-phenyl-
• CAS号：14996-78-2
• 分子式：C₁₃H₁₆O
• 分子量：188.26600
• 发布时间：2018-08-07 05:17:07
• 更新时间：2024-01-02 20:52:22

名称

• 中文名: (’±)-2-苯基环庚酮
• 英文名: 2-phenylcycloheptan-1-one
• 中文别名: ('±)-2-苯基环庚酮
• 英文别名: 2-phenyl-cycloheptan-1-one; 2-phenyl-cycloheptanone; rac-2-phenylcycloheptanone

物化性质

• 密度: 1.018g/cm3
• 沸点: 136-138ºC (4 mmHg)
• 熔点: 21-23ºC
• 分子式: C₁₃H₁₆O
• 分子量: 188.26600
• 闪点: 132.1ºC
• 精确质量: 188.12000
• PSA: 17.07000
• LogP: 3.30340
• 外观性状: 透明黄色液体在熔点后
• 蒸汽压: 0.000557mmHg at 25°C
• 折射率: 1.541-1.543
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：56.85

  2、 摩尔体积（cm³/mol）：184.8

  3、 等张比容（90.2K）：457.7

  4、 表面张力（3.0 dyne/cm）：37.5

  5、 极化率（0.5 10^-24cm³）：22.53

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.2

  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:1

  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:14

  8.表面电荷:0

  9.复杂度:191

  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:1

  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：无可用

  2. 密度（g/mL,25/4℃）： 1.038

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：21-23

  5. 沸点（ºC,常压）：136-138

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率： 1.541-1.543

  8. 闪点（ºC）：113

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Name: (+/-)-2-Phenylcycloheptanone 99% Material Safety Data Sheet Synonym: None CAS: 14996-78-2 Section 1 - Chemical Product MSDS Name:(+/-)-2-Phenylcycloheptanone 99% Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 14996-78-2 (+/-)-2-Phenylcycloheptanone 99% 239-083-5 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. 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: 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 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: Avoid runoff into storm sewers and ditches which lead to waterways. 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. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: 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. Exposure Limits CAS# 14996-78-2: 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 above room te Color: moist yellow cyrstals - pale yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 136 - 138 deg C @ 4.00mm Hg Freezing/Melting Point: 21 - 23 deg C Autoignition Temperature: Not available. Flash Point: > 110 deg C (> 230.00 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: 1.038 Molecular Formula: C13H16O Molecular Weight: 188.27 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, excess heat. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 14996-78-2 unlisted. LD50/LC50: Not available. Carcinogenicity: (+/-)-2-Phenylcycloheptanone - 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# 14996-78-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 14996-78-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 14996-78-2 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: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 安全声明 (欧洲): 24/25
• 海关编码: 2914399090

合成路线

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制备

1.制法：

N-苄基氨基甲酸乙酯（3）：于装有搅拌器、两个滴液漏斗的12L反应瓶中，加入苄基胺（2）1Kg（9.3mol），500mL冰水，1.5kg碎冰，冰水浴冷却。搅拌下慢慢滴加氯甲酸乙酯525g（4.83mol），保持温度在10～15℃，约1～1.5h加完。再加入500mL水和1Kg碎冰，再慢慢滴加氯甲酸乙酯525g（4.83mol）。于此同时由另一滴液漏斗中滴加由氢氧化钠400g溶于1.3L水配成的溶液（冷却后滴加），滴加速度与滴加氯甲酸乙酯保持一致，共约2.5～3.0h加完，保持反应液温度在10～15℃。加完后继续搅拌反应30min。过滤，冷水洗涤，空气中干燥，得白色固体（3）1.6kg，收率96%，mp45～47℃。N-亚硝基-N-苄基氨基甲酸乙酯（4）：于装有温度计、2L的滴液漏斗和通气导管的12L反应瓶中，加入化合物（3）360g（2mol），2L乙醚和1.2kg亚硝酸钠（17.4mol）溶于2L水的溶液，无需搅拌，水浴冷至20℃。滴加由1L浓硝酸和1L水配成的硝酸水溶液，随后水层变为持久的绿色。而后保持绿色慢慢滴加，约5h加完，温度保持在20～25℃。加完后继续反应30min。分出乙醚层，10%碳酸钾溶液洗涤，直至无二氧化碳气体逸出。无水碳酸钾干燥，水浴温度50℃以下减压蒸出乙醚，得浅橙色油状液体（4）400～415g，收率95%～99%。2-苯基环庚酮（1）：于装有搅拌器、回流冷凝器、滴液漏斗的反应瓶中，加入新蒸馏的环己酮392g（4mol），粉碎的碳酸钾30g，无水甲醇400mL。搅拌下滴加化合物（4）415g（2mol），控制反应液温度在25℃，约1.5h加完。将黑红色的反应物室温放置，直至无氮气放出为止（24～28h）。滤出固体物，蒸汽浴减压蒸馏除去低沸点物，剩余物分馏。收集41%～47%。nD²⁰1.5395～1.5398。由石油醚中重结晶，得无色针状结晶，mp21～23℃。

海关

海关编码	2914399090
中文概述	2914399090. 其他不含其他含氧基的芳香酮. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 丙酮报明包装
Summary	2914399090. other aromatic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%