401797-02-2

• 常用中文名：3.4-二氯苯硼酸频呢醇酯
• 常用英文名：2-(3,4-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• CAS号：401797-02-2
• 分子式：C₁₂H₁₅BCl₂O₂
• 分子量：272.96300
• 发布时间：2018-05-28 08:00:00
• 更新时间：2024-01-04 02:40:16

名称

• 中文名: 3,4-二氯苯硼酸频那醇酯
• 英文名: 2-(3,4-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 中文别名: 2-(3,4-二氯苯基)-4,4,5,5-四甲基-1,3,2-二氧杂; 3.4-二氯苯硼酸频呢醇酯
• 英文别名: 3,4-Dichlorophenylboronic acid, pinacol ester; 3,4-Dichlorophenylboronic acid,pinacol ester

物化性质

• 密度: 1.2g/cm3
• 沸点: 343.8ºC at 760 mmHg
• 分子式: C₁₂H₁₅BCl₂O₂
• 分子量: 272.96300
• 闪点: 161.7ºC
• 精确质量: 272.05400
• PSA: 18.46000
• LogP: 3.29260
• 折射率: 1.52
• 储存条件: 2-8℃，干燥，密封
• 计算化学:

  1、 疏水参数计算参考值（XlogP）：

  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：1

  5、 互变异构体数量：

  6、 拓扑分子极性表面积（TPSA）：18.5

  7、 重原子数量：17

  8、 表面电荷：0

  9、 复杂度：280

  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

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: 3,4-Dichlorophenylboronic acid, pinacol ester Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. May cause long lasting harmful effects to aquatic life H413: Section3. Composition/information on ingredients. Ingredient name:3,4-Dichlorophenylboronic acid, pinacol ester CAS number:401797-02-2 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. Storage:Store in closed vessels. 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 No data Boiling point: Melting point:No data Flash point:No data Density:No data Molecular formula:C12H15BCl2O2 Molecular weight:273.0 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, hydrogen chloride. 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

安全

• 危害码 (欧洲): Xn
• 海关编码: 2934999090

合成路线

95-76-1 73183-34-3 ~72% 401797-02-2

文献：Qiu, Di; Jin, Liang; Zheng, Zhitong; Meng, He; Mo, Fanyang; Wang, Xi; Zhang, Yan; Wang, Jianbo Journal of Organic Chemistry, 2013 , vol. 78, # 5 p. 1923 - 1933

95-50-1 25015-63-8 ~82% 401797-02-2

文献：Rentzsch, Christoph F.; Tosh, Evangeline; Herrmann, Wolfgang A.; Kuehn, Fritz E. Green Chemistry, 2009 , vol. 11, # 10 p. 1610 - 1617

76-09-5 22092-92-8 405-02-7 ~69% 401797-02-2

文献：UNIVERSITE DE BORDEAUX 1; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; PUCHEAULT, Mathieu Jonathan Damien; MARCIASINI, Ludovic Daniel Alain; VAULTIER, Michel Patent: WO2014/9169 A1, 2014 ; Location in patent: Page/Page column 53-54; 67-68 ;

95-50-1 73183-34-3 ~89% 401797-02-2

文献：Waki, Minoru; Maegawa, Yoshifumi; Hara, Kenji; Goto, Yasutomo; Shirai, Soichi; Yamada, Yuri; Mizoshita, Norihiro; Tani, Takao; Chun, Wang-Jae; Muratsugu, Satoshi; Tada, Mizuki; Fukuoka, Atsushi; Inagaki, Shinji Journal of the American Chemical Society, 2014 , vol. 136, # 10 p. 4003 - 4011

76-09-5 151169-75-4 ~99% 401797-02-2

文献：Roesner, Stefan; Casatejada, Javier Mansilla; Elford, Tim G.; Sonawane, Ravindra P.; Aggarwal, Varinder K. Organic Letters, 2011 , vol. 13, # 21 p. 5740 - 5743

95-50-1 ~67% 401797-02-2

文献：Boller, Timothy M.; Murphy, Jaclyn M.; Hapke, Marko; Ishiyama, Tatsuo; Miyaura, Norio; Hartwig, John F. Journal of the American Chemical Society, 2005 , vol. 127, # 41 p. 14263 - 14278

745783-97-5 95-50-1 ~48% 401797-02-2

文献：Boebel, Timothy A.; Hartwig, John F. Organometallics, 2008 , vol. 27, # 22 p. 6013 - 6019

95-76-1 ~% 401797-02-2

文献：Marciasini, Ludovic D.; Vaultier, Michel; Pucheault, Mathieu Tetrahedron Letters, 2014 , vol. 55, # 10 p. 1702 - 1705

上下游产品

上游产品  9
95-76-1 73183-34-3 95-50-1 25015-63-8
76-09-5 22092-92-8 405-02-7 151169-75-4
745783-97-5
下游产品  3
79617-96-2 20555-91-3 886362-11-4

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 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
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%