18962-05-5

• 常用中文名：4-异丙氧基苯甲醛
• 常用英文名：4-isopropoxybenzaldehyde
• CAS号：18962-05-5
• 分子式：C₁₀H₁₂O₂
• 分子量：164.20100
• 相关类别： 信号通路 代谢酶/蛋白酶 醛脱氢酶(ALDH)
• 发布时间：2018-04-15 08:00:00
• 更新时间：2024-01-04 12:27:33
• ALDH1A3-IN-3(化合物16)是ALDH1A3的有效抑制剂,IC50为0.26μM。ALDH1A3-IN-3也是良好的ALDH3A1底物。ALDH1A3-IN-3可用于前列腺癌的研究[1]。

名称

• 中文名: 4-异丙氧基苯甲醛
• 英文名: 4-propan-2-yloxybenzaldehyde
• 中文别名: 对异丙氧基苯甲醛
• 英文别名: 4-Isopropoxybenzaldehyde; p-isopropoxybenzaldehyde; p-isopropyloxy benzaldehyde; 4-ISOPROPOXY-1-FORMYLBENZENE; 4-iso-propyloxybenzaldehyde; MFCD00052357

物化性质

• 密度: 1.036
• 沸点: 108-110 °C (5 mmHg)
• 分子式: C₁₀H₁₂O₂
• 分子量: 164.20100
• 闪点: 108-110°C/5mm
• 精确质量: 164.08400
• PSA: 26.30000
• LogP: 2.28630
• 蒸汽压: 0.00982mmHg at 25°C
• 折射率: 1.545-1.547
• 储存条件:

  常温密闭避光，通风干燥

• 稳定性:

  常温常压下稳定

  避免的物料：氧化物 碱 空气 还原剂
• 分子结构:

  1、 摩尔折射率：48.90

  2、 摩尔体积（m³/mol）：158.4

  3、 等张比容（90.2K）：385.9

  4、 表面张力（dyne/cm）：35.1

  5、 极化率（10^-24cm³）：19.38

• 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: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26.3

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:135

  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℃）：不确定

  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, 5mmHg）：108-110

  7. 折射率：1.545-1.547

  8. 闪点（ºC,5mmHg）：108-110

  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

生物活性

• 描述: ALDH1A3-IN-3(化合物16)是ALDH1A3的有效抑制剂,IC50为0.26μM。ALDH1A3-IN-3也是良好的ALDH3A1底物。ALDH1A3-IN-3可用于前列腺癌的研究[1]。
• 相关类别:
  信号通路 >> 代谢酶/蛋白酶 >> 醛脱氢酶(ALDH)
  研究领域 >> 癌症
• 靶点:

  IC50: 0.26 μM (ALDH1A3)[1]

• 参考文献:

  [1]. Ibrahim AIM, et, al. Expansion of the 4-(Diethylamino)benzaldehyde Scaffold to Explore the Impact on Aldehyde Dehydrogenase Activity and Antiproliferative Activity in Prostate Cancer. J Med Chem. 2022 Mar 10;65(5):3833-3848.

MSDS

Name: 4-Isopropoxybenzaldehyde Material Safety Data Sheet Synonym: None Known CAS: 18962-05-5 Section 1 - Chemical Product MSDS Name:4-Isopropoxybenzaldehyde Material Safety Data Sheet Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 18962-05-5 4-Isopropoxybenzaldehyde 98% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.Air sensitive. Potential Health Effects Eye: Causes eye irritation. May cause chemical conjunctivitis. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Can produce delayed pulmonary edema. Chronic: Effects may be delayed. 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. 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. 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. Do NOT use mouth-to-mouth resuscitation. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. 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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Place under an inert atmosphere. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Avoid contact with skin and eyes. Keep container tightly closed. Avoid ingestion and inhalation. Handle under an inert atmosphere. Store protected from air. Wash clothing before reuse. Storage: Store in a cool, dry place. Store in a tightly closed container. Do not expose to air. Store under an inert atmosphere. 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# 18962-05-5: 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: 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 to yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 108 - 110 deg C @ 5 mmHg Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C10H12O2 Molecular Weight: 164.21 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Air sensitive. Conditions to Avoid: Exposure to air. Incompatibilities with Other Materials: Strong bases, strong oxidizing agents, strong reducing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 18962-05-5 unlisted. LD50/LC50: Not available. Carcinogenicity: 4-Isopropoxybenzaldehyde - 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: 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# 18962-05-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 18962-05-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 18962-05-5 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: 通常对水体是稍微有害的，不要将未稀释或大量产品接触地下水，水道或污水系统，未经政府许可勿将材料排入周围环境。

安全

• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S37/39-S26
• 海关编码: 2912499000

合成路线

75-30-9 123-08-0 ~78% 18962-05-5

文献：Rosales, Carmen Almansa; Gonzalez Gonzalez, Concepcion; Torres Barreda, Maria Carmen Patent: US2003/176481 A1, 2003 ;

123-08-0 75-26-3 ~98% 18962-05-5

文献：Amslinger, Sabine; Lindner, Simon K. Synthesis, 2011 , # 16 art. no. T46111SS, p. 2671 - 2683

459-57-4 67-63-0 ~78% 18962-05-5

文献：Meshram; Goud, P. Ramesh; Reddy, B. Chennakesava; Kumar, D. Aravind Synthetic Communications, 2010 , vol. 40, # 14 p. 2122 - 2129

100-97-0 40141-12-6 ~% 18962-05-5

文献：Journal fuer Praktische Chemie (Leipzig), , vol. <4> 3, p. 274,275

海关

海关编码	2912499000
中文概述	2912499000. 其他醛醚、醛酚及含其他含氧基的醛. 增值税率:17.0%. 退税率:9.0%. 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, 四聚甲醛报明外观
Summary	2912499000. other aldehyde-ethers, aldehyde-phenols and aldehydes with other oxygen function. VAT:17.0%. Tax rebate rate:9.0%. . MFN tariff:5.5%. General tariff:30.0%