24706-50-1

• 常用中文名：3-苯胺基-2-环己烯-1-酮
• 常用英文名：3-Anilino-2-cyclohexen-1-one
• CAS号：24706-50-1
• 分子式：C₁₂H₁₃NO
• 分子量：187.23800
• 发布时间：2018-02-21 08:00:00
• 更新时间：2024-01-09 19:07:15

名称

• 中文名: 3-苯胺基-2-环己烯-1-酮
• 英文名: 3-anilinocyclohex-2-en-1-one
• 中文别名: 3-苯胺基环己基-2-烯-1-酮
• 英文别名: MFCD00082654; 3-Anilino-2-cyclohexen-1-one; 3-phenylamino-cyclohex-2-enone; N-phenyl-3-aminocyclohex-2-enone; 3-(Phenylamino)cyclohex-2-enone; 3-anilinocyclohex-2-ene-1-one

物化性质

• 密度: 1.176g/cm3
• 沸点: 324.9ºC at 760mmHg
• 熔点: 178-182 °C
• 分子式: C₁₂H₁₃NO
• 分子量: 187.23800
• 闪点: 135.6ºC
• 精确质量: 187.10000
• PSA: 29.10000
• LogP: 2.80840
• 蒸汽压: 0.000238mmHg at 25°C
• 折射率: 1.629
• 储存条件:

  保持贮藏器密封

  放入紧密的贮藏器内，储存在阴凉，干燥的地方

• 稳定性:

  如果遵照规格使用和储存则不会分解

  避免接触氧化物
• 分子结构:

  1、 摩尔折射率：56.62

  2、 摩尔体积（m³/mol）：159.1

  3、 等张比容（90.2K）：431.8

  4、 表面张力（dyne/cm）：54.1

  5、 极化率（10 ^-24cm ³）：22.44

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.2

  2.氢键供体数量:1

  3.氢键受体数量:2

  4.可旋转化学键数量:2

  5.互变异构体数量:8

  6.拓扑分子极性表面积29.1

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:239

  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：未确定

  2. 密度（g/mL,25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：176-178

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  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,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: 3-(Phenylamino)cyclohex-2-ene-1-one 98% Material Safety Data Sheet Synonym: CAS: 24706-50-1 Section 1 - Chemical Product MSDS Name:3-(Phenylamino)cyclohex-2-ene-1-one 98% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 24706-50-1 3-(Phenylamino)cyclohex-2-ene-1-one 98% unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause respiratory tract irritation. May be harmful if inhaled. 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: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Get medical aid. Wash mouth out with water. Inhalation: Remove from exposure and move to fresh air immediately. 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 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: Vacuum or sweep up material and place into a suitable disposal 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# 24706-50-1: 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: Crystalline powder Color: yellow-green - fine Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 178 - 182 deg C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Insoluble. Specific Gravity/Density: Molecular Formula: C12H13NO Molecular Weight: 187.24 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 24706-50-1: GW7600000 LD50/LC50: Not available. Carcinogenicity: 3-(Phenylamino)cyclohex-2-ene-1-one - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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. WGK (Water Danger/Protection) CAS# 24706-50-1: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 24706-50-1 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 24706-50-1 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: 急性毒性：小鼠腹腔LD50：600mg/kg 生态学数据: 通常来说对水是不危害的，若无政府许可，勿将材料排入周围环境 CHEMICAL IDENTIFICATION RTECS NUMBER : GW7600000 CHEMICAL NAME : 2-Cyclohexen-1-one, 3-(phenylamino)- CAS REGISTRY NUMBER : 24706-50-1 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C12-H13-N-O MOLECULAR WEIGHT : 187.26 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 600 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JKXXAF Japanese Kokai Tokyo Koho Patents. (U.S. Patent and Trademark Office, Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #92-282314

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S24/25
• RTECS号: GW7600000
• 海关编码: 2922399090

合成路线

504-02-9 74497-02-2 ~96% 24706-50-1

文献：Epifano, Francesco; Genovese, Salvatore; Curini, Massimo Tetrahedron Letters, 2007 , vol. 48, # 15 p. 2717 - 2720

504-02-9 ~93% 24706-50-1

文献：Merck and Co., Inc. Patent: EP214009 A3, 1989 ;

765-87-7 74497-02-2 ~89% 24706-50-1

文献：Zhuo, Jin-Cong Magnetic Resonance in Chemistry, 1997 , vol. 35, # 5 p. 311 - 322

30182-67-3 74497-02-2 ~78% 24706-50-1

文献：Bergman, Jan; Stensland, Birgitta Journal of Heterocyclic Chemistry, 2014 , vol. 51, # 1 p. 1 - 10

海关

海关编码	2922399090
中文概述	2922399090 其他氨基醛、氨基酮及其盐（包括氨基醌及其盐，但含有一种以上含氧基的除外）. 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, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
Summary	2922399090 other amino-aldehydes, amino-ketones and amino-quinones, other than those containing more than one kind of oxygen function; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%