117-57-7

• 常用中文名：2-甲基-3-羟基喹啉-4-羧酸
• 常用英文名：3-Hydroxy-2-methylquinoline-4-carboxylic acid
• CAS号：117-57-7
• 分子式：C₁₁H₉NO₃
• 分子量：203.194
• 相关类别： 医药中间体 杂环化合物 喹啉类化合物
• 发布时间：2018-12-10 13:37:03
• 更新时间：2024-01-04 17:12:54
• 【用途一】
  是合成染料分散黄54#的重要中间体

名称

• 中文名: 2-甲基-3-羟基喹啉-4-羧酸
• 英文名: 3-Hydroxy-2-methylquinoline-4-carboxylic acid
• 中文别名: 3-羟基-2-甲基-4-喹啉羧酸; 3-羟基喹哪啶-4-甲酸; 2-甲基-3-羟基喹啉-4-甲酸
• 英文别名: EINECS 204-198-1; MFCD00044850; 3-Hydroxy-2-methyl-4-quinolinecarboxylic acid; 2-Methyl-3-hydroxy-quinoline-4-carboxylic acid; 4-Quinolinecarboxylic acid, 3-hydroxy-2-methyl-; 3-hydroxy-2-methylquinoline-4-carboxylic acid

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 370.2±42.0 °C at 760 mmHg
• 熔点: 235 °C (dec.)(lit.)
• 分子式: C₁₁H₉NO₃
• 分子量: 203.194
• 闪点: 177.7±27.9 °C
• 精确质量: 203.058243
• PSA: 70.42000
• LogP: 3.35
• 外观性状: 黄色至绿色粉末
• 蒸汽压: 0.0±0.9 mmHg at 25°C
• 折射率: 1.703
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。

• 稳定性:

  常温常压下稳定，避免与不相容材料，强氧化剂接触。

  与强氧化剂反应。
• 水溶解性: 0.04 g/L (20 ºC)
• 分子结构:

  1、摩尔折射率：55.82

  2、摩尔体积（cm³/mol）：144

  3、等张比容（90.2K）：420

  4、表面张力（dyne/cm）：72.3

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：22.13

  7、单一同位素质量：203.058243 Da

  8、标称质量：203 Da

  9、平均质量：203.1941 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.3

  2.氢键供体数量:2

  3.氢键受体数量:4

  4.可旋转化学键数量:1

  5.互变异构体数量:7

  6.拓扑分子极性表面积70.4

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:256

  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：黄绿色粉末

  2. 密度（g/mL, 20 ℃ ）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：235

  5. 沸点（ºC,常压）：252

  6. 沸点（ºC,8mmHg）：未确定

  7. 折射率(n20/D)：未确定

  8. 闪点（ºF）：252

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：440

  11. 蒸气压（hPa,20ºC）：未确定

  12. 饱和蒸气压（kPa,83-85ºC）：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：溶于水

MSDS

Name: 3-Hydroxy-2-Methyl-4-Quinolinecarboxylic Acid 99% Material Safety Data Sheet Synonym: None known CAS: 117-57-7 Section 1 - Chemical Product MSDS Name:3-Hydroxy-2-Methyl-4-Quinolinecarboxylic Acid 99% Material Safety Data Sheet Synonym:None known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 117-57-7 3-Hydroxy-2-Methyl-4-Quinolinecarboxyl 99 204-198-1 Hazard Symbols: XN Risk Phrases: 22 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful if swallowed.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: Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. 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# 117-57-7: 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: Powder Color: yellow to green Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 220.00 - 223.00 deg C Autoignition Temperature: 440 deg C ( 824.00 deg F) Flash Point: 252 deg C ( 485.60 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: >190 deg C Solubility in water: 0.04 g/l (20 c) Specific Gravity/Density: Molecular Formula: C11H9NO3 Molecular Weight: 203.20 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, dust generation, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 117-57-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-Hydroxy-2-Methyl-4-Quinolinecarboxylic Acid - 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: XN Risk Phrases: R 22 Harmful if swallowed. Safety Phrases: 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# 117-57-7: 1 Canada CAS# 117-57-7 is listed on Canada's NDSL List. CAS# 117-57-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 117-57-7 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xn: Harmful;
• 风险声明 (欧洲): R22;R36/37/38
• 安全声明 (欧洲): S26-S37/39-S36/37/39-S22
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 1
• 海关编码: 2933499090

合成路线

91-56-5 598-31-2 ~88% 117-57-7

文献：Yurovskaya, M. A.; Druzhinina, V. V.; Bundel', Yu. G. Chemistry of Heterocyclic Compounds (New York, NY, United States), 1982 , vol. 18, # 8 p. 871 - 872 Khimiya Geterotsiklicheskikh Soedinenii, 1982 , vol. 18, # 8 p. 1130

811432-11-8 ~% 117-57-7

文献：Journal of the American Chemical Society, , vol. 61, p. 2730,2732

91-56-5 ~% 117-57-7

文献：DE615743 , ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 22, p. 482

592-20-1 91-56-5 ~% 117-57-7

文献：Journal of Pharmacology and Experimental Therapeutics, , vol. 95, p. 185,186

484-38-8 78-95-5 ~% 117-57-7

文献：Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, , vol. <5> 33 II, p. 92,93

上下游产品

上游产品  6
91-56-5 598-31-2 811432-11-8 592-20-1
484-38-8 78-95-5
下游产品  5
13235-12-6 34185-34-7 21352-22-7 7576-65-0
854860-19-8

海关

海关编码	2933499090
中文概述	2933499090. 其他含喹琳或异喹啉环系的化合物〔但未进一步稠合的〕. 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	2933499090. other compounds containing in the structure a quinoline or isoquinoline ring-system (whether or not hydrogenated), not further fused. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%