436-72-6

• 常用中文名：5-氟喹唑啉-4(1H)-酮
• 常用英文名：5-Fluoro-4-quinazolinol
• CAS号：436-72-6
• 分子式：C₈H₅FN₂O
• 分子量：164.137
• 相关类别： 医药中间体 杂环化合物 喹啉类化合物
• 发布时间：2018-04-04 08:00:00
• 更新时间：2024-01-01 22:42:26

名称

• 中文名: 5-氟喹啉-4-醇
• 英文名: 5-Fluoroquinazolin-4(1H)-one
• 中文别名: 5-氟-4-喹唑啉酮; 5-氟-4-喹唑酮
• 英文别名: 5-fluoro-1H-quinazolin-4-one; 4(3H)-Quinazolinone, 5-fluoro-; 5-Fluoro-4-quinazolinol; MFCD00173674; 5-fluoroquinazolin-4-ol

物化性质

• 密度: 1.5±0.1 g/cm3
• 沸点: 328.2±22.0 °C at 760 mmHg
• 熔点: 238 °C
• 分子式: C₈H₅FN₂O
• 分子量: 164.137
• 闪点: 152.3±22.3 °C
• 精确质量: 164.038589
• PSA: 46.01000
• LogP: 0.35
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.672
• 储存条件: 室温，干燥，密封
• 分子结构:

  1、 摩尔折射率：42.15

  2、 摩尔体积（m³/mol）：112.6

  3、 等张比容（90.2K）：321.5

  4、 表面张力（dyne/cm）：66.4

  5、 极化率（10 ^-24cm ³）：16.71

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.8

  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:0

  5.互变异构体数量:3

  6.拓扑分子极性表面积41.5

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:229

  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:

  一、物性数据

  性状：不可用

  密度（g/mL,25/4℃）：不可用

  相对蒸汽密度（g/mL,空气=1）：不可用

  熔点（ºC）：238

  沸点（ºC,常压）：不可用

  沸点（ºC,5.2kPa）：不可用

  折射率：不可用

  闪点（ºC）：不可用

  比旋光度（º）：不可用

  自燃点或引燃温度（ºC）：不可用

  蒸气压（kPa,25ºC）：不可用

  饱和蒸气压（kPa,60ºC）：不可用

  燃烧热（KJ/mol）：不可用

  临界温度（ºC）：不可用

  临界压力（KPa）：不可用

  油水（辛醇/水）分配系数的对数值：不可用

  爆炸上限（%,V/V）：不可用

  爆炸下限（%,V/V）：不可用

  溶解性：不可用

MSDS

Name: 5-Fluoroquinazolin-4-ol 97% Material Safety Data Sheet Synonym: 5-Fluoro-4-hydroxyquinazolin CAS: 436-72-6 Section 1 - Chemical Product MSDS Name:5-Fluoroquinazolin-4-ol 97% Material Safety Data Sheet Synonym:5-Fluoro-4-hydroxyquinazolin Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 436-72-6 5-Fluoroquinazolin-4-ol 97% unlisted Hazard Symbols: XN Risk Phrases: 20/21/22 22 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful by inhalation, in contact with skin and if swallowed. Harmful if swallowed. Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. Harmful if absorbed through the skin. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Inhalation: Harmful if inhaled. Causes respiratory tract irritation. 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. 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. 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: 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# 436-72-6: 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: Solid Color: off-white - yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 240 - 242 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: Specific Gravity/Density: Molecular Formula: C8H5FN2O Molecular Weight: 164 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 436-72-6 unlisted. LD50/LC50: Not available. Carcinogenicity: 5-Fluoroquinazolin-4-ol - 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 No information available. IMO No information available. RID/ADR No information available. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XN Risk Phrases: R 20/21/22 Harmful by inhalation, in contact with skin and if swallowed. R 22 Harmful if swallowed. 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 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 436-72-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 436-72-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 436-72-6 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: 二、毒理学数据： 急性毒性：不可用。 生态学数据: 三、生态学数据： 1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): 36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• 海关编码: 2933990090

合成路线

434-76-4 77287-34-4 ~86% 436-72-6

文献：Kulkarni, Shridhar S.; Singh, Satyakam; Shah, Janki R.; Low, Woon-Kai; Talele, Tanaji T. European Journal of Medicinal Chemistry, 2012 , vol. 50, p. 264 - 273

122-51-0 115643-59-9 ~% 436-72-6

文献：NOVARTIS AG; NOVARTIS PHARMA GMBH Patent: WO2008/12326 A1, 2008 ; Location in patent: Page/Page column 86-87 ; WO 2008/012326 A1

上下游产品

上游产品  4
434-76-4 77287-34-4 122-51-0 115643-59-9
下游产品  3
179246-14-1 135106-52-4 16499-60-8

海关

海关编码	2933990090
中文概述	2933990090. 其他仅含氮杂原子的杂环化合物. 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:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%