4385-75-5

• 常用中文名：4-吡啶-3-基苯甲酸
• 常用英文名：4-Pyridin-3-yl-benzoic acid
• CAS号：4385-75-5
• 分子式：C₁₂H₉NO₂
• 分子量：199.205
• 相关类别： 医药中间体 杂环化合物 吡啶类化合物 吡啶衍生物
• 发布时间：2018-08-06 17:49:20
• 更新时间：2024-01-05 18:59:42

名称

• 中文名: 4-吡啶-3-基-苯甲酸
• 英文名: 4-pyridin-3-ylbenzoic acid
• 中文别名: 4-吡啶-3-基苯甲酸
• 英文别名: 4-(3-Pyridinyl)benzoic acid; Benzoic acid, 4-(3-pyridinyl)-; 4-pyrid-3-ylbenzoic acid; MFCD03426513; 3-pyridin-4-yl-benzoic acid; 4-(Pyridin-3-yl)benzoic acid

物化性质

• 密度: 1.2±0.1 g/cm3
• 沸点: 398.8±25.0 °C at 760 mmHg
• 熔点: 271-274
• 分子式: C₁₂H₉NO₂
• 分子量: 199.205
• 闪点: 195.0±23.2 °C
• 精确质量: 199.063324
• PSA: 50.19000
• LogP: 2.43
• 蒸汽压: 0.0±1.0 mmHg at 25°C
• 折射率: 1.613
• 储存条件:

  避光，通风干燥处，密封保存

• 稳定性:

  常温常压下稳定

• 分子结构:

  1、 摩尔折射率：55.86

  2、 摩尔体积（m³/mol）：160.4

  3、 等张比容（90.2K）：436.9

  4、 表面张力（dyne/cm）：54.9

  5、 极化率（10 ^-24cm ³）：22.14

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积50.2

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:222

  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）：不确定

  3. 相对蒸汽密度（g/mL,空气=1）：不确定

  4. 熔点（ºC）：271-274

  5. 沸点（ºC）：不确定

  6. 沸点（ºC, 1mmHg）：不确定

  7. 折射率：不确定

  8. 闪点（ºC）：不确定

  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

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: 4-(3-Pyridyl)benzoic acid Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:4-(3-Pyridyl)benzoic acid CAS number:4385-75-5 Section4. First aid measures Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing contaminated clothing and shoes. If irritation persists, seek medical attention. Eye contact:Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical attention. Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention. Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. Section5. Fire fighting measures In the event of a fire involving this material, alone or in combination with other materials, use dry powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus should be worn. Section6. Accidental release measures Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national standards. Respiratory precaution:Wear approved mask/respirator Hand precaution:Wear suitable gloves/gauntlets Skin protection:Wear suitable protective clothing Eye protection:Wear suitable eye protection Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container for disposal. See section 12. Environmental precautions: Do not allow material to enter drains or water courses. Section7. Handling and storage Handling:This product should be handled only by, or under the close supervision of, those properly qualified in the handling and use of potentially hazardous chemicals, who should take into account the fire, health and chemical hazard data given on this sheet. Store in closed vessels. Storage: Section8. Exposure Controls / Personal protection Engineering Controls: Use only in a chemical fume hood. Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles. General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse. Section9. Physical and chemical properties Appearance:Not specified Boiling point:No data No data Melting point: Flash point:No data Density:No data Molecular formula:C12H9NO2 Molecular weight:199.2 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, nitrogen oxides. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. Disposal consideration Arrange disposal as special waste, by licensed disposal company, in consultation with local waste disposal authority, in accordance with national and regional regulations. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. Regulatory information No chemicals in this material are subject to the reporting requirements of SARA Title III, Section 302, or have known CAS numbers that exceed the threshold reporting levels established by SARA Title III, Section 313. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境

安全

• 危害码 (欧洲): Xi: Irritant;
• 海关编码: 2933399090

合成路线

626-55-1 14047-29-1 ~85% 4385-75-5

文献：LEAD THERAPEUTICS, INC. Patent: US2009/197863 A1, 2009 ; Location in patent: Page/Page column 73-74 ;

90395-47-4 ~96% 4385-75-5

文献：Beavers, Lisa Selsam; Finley, Don Richard; Finn, Terry Patrick; Gadski, Robert Alan; Hipskind, Philip Arthur; Hornback, Wiliam Joseph; Jesudason, Cynthia Darshini; Pickard, Richard Todd; Takakuwa, Takako; Vaught, Grant Mathews Patent: US2010/48580 A1, 2010 ; Location in patent: Page/Page column 14; 15 ; US 20100048580 A1

626-55-1 4423-09-0 5720-05-8 ~73% 4385-75-5

文献：Halazy, Serge; Quattropani, Anna; Scheer, Alexander; Schwarz, Mattias; Thomas, Russell; Baxter, Antony Patent: US2003/212012 A1, 2003 ;

4423-09-0 ~77% 4385-75-5

文献：Halazy, Serge; Quattropani, Anna; Bombrun, Agnes; Schwarz, Mattias; Thomas, Russel; Baxter, Anthony Patent: US2003/171309 A1, 2003 ;

127406-55-7 ~% 4385-75-5

文献：Park, Hyeung-Geun; Choi, Ji-Yeon; Kim, Mi-Hyun; Choi, Sea-Hoon; Park, Mi-Kyung; Lee, Jihye; Suh, Young-Ger; Cho, Hawon; Oh, Uhtaek; Kim, Hee-Doo; Joo, Yung Hyup; Shin, Song Seok; Kim, Jin Kwan; Jeong, Yeon Su; Koh, Hyun-Ju; Park, Young-Ho; Jew, Sang-Sup Bioorganic and Medicinal Chemistry Letters, 2005 , vol. 15, # 3 p. 631 - 634

4385-71-1 ~% 4385-75-5

文献：Takeda Chemical Industries, Ltd. Patent: US6359134 B1, 2002 ; Location in patent: Referential example 13 ; US 6359134 B1

87199-17-5 ~% 4385-75-5

文献：Park, Hyeung-Geun; Choi, Ji-Yeon; Kim, Mi-Hyun; Choi, Sea-Hoon; Park, Mi-Kyung; Lee, Jihye; Suh, Young-Ger; Cho, Hawon; Oh, Uhtaek; Kim, Hee-Doo; Joo, Yung Hyup; Shin, Song Seok; Kim, Jin Kwan; Jeong, Yeon Su; Koh, Hyun-Ju; Park, Young-Ho; Jew, Sang-Sup Bioorganic and Medicinal Chemistry Letters, 2005 , vol. 15, # 3 p. 631 - 634

619-58-9 89878-14-8 ~% 4385-75-5

文献：Guiles, Joseph W.; Johnson, Sigmond G.; Murray, William V. Journal of Organic Chemistry, 1996 , vol. 61, # 15 p. 5169 - 5171

上下游产品

上游产品  10
626-55-1 14047-29-1 90395-47-4 4423-09-0
5720-05-8 127406-55-7 4385-71-1 87199-17-5
619-58-9 89878-14-8
下游产品  1
90395-47-4

海关

海关编码	2933399090
中文概述	2933399090. 其他结构含非稠合吡啶环的化合物. 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	2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%