CAS: 94839-07-3; Benzo[d][1,3]Dioxol-5-Ylboronic Acid

• 英文名称Benzo[d][1,3]Dioxol-5-Ylboronic Acid
• 中文名称3,4-(亚甲基二氧基)苯硼酸
• IUPAC名称benzo[d][1,3]dioxol-5-ylboronic acid
• 其它别名3,4-(亚甲基二氧基)苯硼酸; 34亚甲基二氧基苯硼酸; 3,4-Methylenedioxyphenylboronic Acid; 3,4-(Methylenedioxy)Benzeneboronic Acid
• CAS编号94839-07-3
• MFCD编号:MFCD01009695
• EINECS号:672-307-3
• 分子式:C7H7BO4
• 分子量:165.94
• 产品CID: 2001030
• 产品分类有机原料→分子砌块→芳杂环类化合物→其它芳杂环类化合物

• 相似结构搜索
• InChIKey: CMHPUBKZZPSUIQ-UHFFFAOYSA-N
• InChI=1S/C7H7BO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,9-10H,4H2…
• 计算化学: 氢键受体数4.0氢键供体数2.0可旋转键数1.0

物理性质

• 熔点224-229°C
• 沸点347.3±52.0°C at 760 mmHg
• 闪点163.9±30.7°C
• 密度1.4±0.1 g/cm3
• pKa:8.48±0.20(预测)
• PSA:58.92
• LogP:-0.9049
• 折射率1.590
• 蒸汽压0.0±0.8 mmHg at 25°C
• 敏感性常温常压下稳定，避免与强氧化剂接触。
• 外观形态白色至类白色粉末
• 储存条件置于阴暗处,密封, 常温干燥保存
• 产品应用该化合物用作药品中间体.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  特定目标器官毒性 - 单次接触 类别3
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H335 |可能引起呼吸道刺激.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 危险等级IRRITANT
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明37/39-26
• 危险类别码36/37/38
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 14268-66-7 = 94839-07-3
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Water; 1 Min,Rt; Rt -> 0 °C1.2 Reagents: Sodium Nitrite Solvents: Water; 0 °C; 15 Min,0 °C1.3 Reagents: Sodium Acetate,Diboronic Acid Solvents: Water; 0 °C -> Rt; 20 Min,Rt1.4 Reagents: Potassium Carbonate Solvents: Ethyl Acetate,Water; Ph 8
  标题:An Easy Route To (Hetero)Arylboronic Acids
  作者:Erb,William; Hellal,Akila; Albini,Mathieu; Rouden,Jacques; Blanchet,Jerome
  参考文献:Chemistry - A European Journal 日期:2014 卷标:20(22) 页码:6608-6612]
  
  2635-13-4 = 94839-07-3
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran; -78 °C; 30 Min,-78 °C1.2 Reagents: Triisopropyl Borate; -78 °C; 30 Min,-78 °C; -78 °C -> 0 °C; 1 H,0 °C1.3 Reagents: Hydrochloric Acid Solvents: Water
  标题:Photocatalyzed Transition-Metal-Free Oxidative Cross-Coupling Reactions Of Tetraorganoborates
  作者:Music,Arif; Baumann,Andreas N.; Boser,Florian; Mueller,Nicolas; Matz,Florian; Et Al
  参考文献:Chemistry - A European Journal 日期:2021 卷标:27(13) 页码:4322-4326]
  
  2635-13-4 = 94839-07-3
  反应条件:1.1 Reagents: Magnesium Solvents: Tetrahydrofuran; 3 H,Rt -> Reflux; Reflux -> -78 °C1.2 Reagents: Trimethyl Borate Solvents: Tetrahydrofuran; -78 °C; Overnight,-78 °C -> Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; Acidified
  标题:Efforts Directed Toward The Synthesis Of Colchicine: Application Of Palladium-Catalyzed Siloxane Cross-Coupling Methodology
  作者:Seganish,W. Michael; Handy,Christopher J.; Deshong,Philip
  参考文献:Journal Of Organic Chemistry 日期:2005 卷标:70(22) 页码:8948-8955]
  
  5876-51-7 = 94839-07-3
  反应条件:1.1 Reagents: Potassium Acetate,Diboronic Acid Catalysts: Dichloro[1,1′-Bis(Diphenylphosphino)Ferrocene]Palladium(Ii) Dichloromethane Addu... Solvents: Methanol; 3 H,40 °C
  标题:Process For Preparing Organic Boronic Acid Derivatives Using Diboronic Acid
  参考文献:World Intellectual Property Organization]
  
  2635-13-4 + 688-74-4 = 94839-07-3
  反应条件:1.1 Catalysts: Butyl Bromide
  标题:Preparation Of 1,3-Benzodioxole Boron Compounds
  作者:Dallacker,Franz; Both-Pollmann,Eva Maria; Muellners,Wilhelm
  参考文献:Chemiker-Zeitung 日期:1984 卷标:108(9) 页码:287-8]
  
  = 94839-07-3 [标题:Reaction Conditions
  标题:Design,Synthesis And Biological Evaluation Of 7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine Derivatives As Selective Btk Inhibitors With Improved Pharmacokinetic Properties For The Treatment Of Rheumatoid Arthritis
  作者:He,Linhong; Pei,Heying; Zhang,Chufeng; Shao,Mingfeng; Li,Dan; Et Al
  参考文献:European Journal Of Medicinal Chemistry 日期:2018 卷标:145 页码:96-112]
  
  2635-13-4 = 94839-07-3
  反应条件:1.1 Reagents: Magnesium Catalysts: Iodine Solvents: Tetrahydrofuran1.2 Reagents: Tributyl Borate1.3 Reagents: Hydrochloric Acid Solvents: Water
  标题:Convergent Routes To The [1,3]Dioxolo[4,5-J]Phenanthridin-6(5H)-One And 2,3,4,4A-Tetrahydro[1,3]Dioxolo[4,5-J]Phenanthridin-6[5H]-One Nuclei. Application To Syntheses Of The Amaryllidaceae Alkaloids Crinasiadine,N-Methylcrinasiadine And Trisphaeridine
  作者:Banwell,Martin G.; Cowden,Cameron J.
  参考文献:Australian Journal Of Chemistry 日期:1994 卷标:47(12) 页码:2235-54]
  
  2635-13-4 = 94839-07-3
  反应条件:1.1 Reagents: Diboronic Acid Solvents: Methanol; 3 H,15 °C1.2 Reagents: Sodium Bicarbonate1.3 Reagents: Fructose Solvents: Water1.4 Reagents: Hydrochloric Acid Solvents: Water; Ph 3
  标题:Scalable,Metal- And Additive-Free,Photoinduced Borylation Of Haloarenes And Quaternary Arylammonium Salts
  作者:Mfuh,Adelphe M.; Doyle,John D.; Chhetri,Bhuwan; Arman,Hadi D.; Larionov,Oleg V.
  参考文献:Journal Of The American Chemical Society 日期:2016 卷标:138(9) 页码:2985-2988]
  
  14268-66-7 = 94839-07-3
  反应条件:1.1 Reagents: Sodium Nitrite,Hydrochloric Acid Solvents: Water; 0 °C; 15 Min,0 °C1.2 Reagents: Potassium Carbonate,Diboronic Acid Solvents: Water; 0 °C -> Rt; 20 Min,Rt
  标题:Sequential One-Pot Access To Molecular Diversity Through Aniline Aqueous Borylation
  作者:Erb,William; Albini,Mathieu; Rouden,Jacques; Blanchet,Jerome
  参考文献:Journal Of Organic Chemistry 日期:2014 卷标:79(21) 页码:10568-10580]
  
  2635-13-4 = 94839-07-3
  反应条件:1.1 Reagents: Magnesium Solvents: Tetrahydrofuran; 19 H,Reflux1.2 Reagents: Trimethyl Borate; 3 H,-78 °C1.3 Reagents: Hydrochloric Acid Solvents: Water; 15 H,Rt
  标题:An Efficient Synthesis Of 8-Substituted Odoratine Derivatives By The Suzuki Coupling Reaction
  作者:Kumar,P. Ravi; Balakrishna,C.; Murali,B.; Gudipati,Ramakrishna; Hota,Prasanta K.; Et Al
  参考文献:Journal Of Chemical Sciences (Berlin 日期:2016 卷标:128(3) 页码:441-450]
  
  2635-13-4 = 94839-07-3
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran,Hexane; < -55 °C; 30 Min,-70 °C1.2 Reagents: Trimethyl Borate Solvents: Tetrahydrofuran; < -60 °C; 1 H,-70 °C; 2 H,-70 °C -> Rt1.3 Reagents: Hydrochloric Acid Solvents: Diethyl Ether,Water; Rt
  标题:Preparation Of Benzoxepinecarboxamides,Benzocycloheptenecarboxamides,Naphthalenecarboxamides,And Related Compounds As Mcp-1 Receptor Antagonists.
  参考文献:World Intellectual Property Organization]
  
  2635-13-4 = 94839-07-3
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran,Hexane; < -55 °C; 30 Min,-70 °C1.2 Reagents: Trimethyl Borate Solvents: Tetrahydrofuran; < -60 °C; 1 H,-70 °C; 2 H,-70 °C -> Rt1.3 Reagents: Hydrochloric Acid Solvents: Diethyl Ether,Water; Rt
  标题:Preparation Of Benzoxepinecarboxamides,Benzocycloheptenecarboxamides,Naphthalenecarboxamides,And Related Compounds As Ccr5 Antagonists.
  参考文献:World Intellectual Property Organization]
  
  2635-13-4 = 94839-07-3
  反应条件:1.1 Reagents: Butyllithium,Triisopropyl Borate Solvents: Tetrahydrofuran; -78 °C; 4 H,Rt1.2 Solvents: Water1.3 Reagents: Sulfuric Acid Solvents: Water; Overnight,Acidified,Reflux
  标题:Preparation Of Quinoxaline-6-Carboxylic Acid Compounds For The Inhibition Of Pask
  参考文献:United States]
  
  2635-13-4 = 94839-07-3
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran; -78 °C; 30 Min,-78 °C1.2 Reagents: Triisopropyl Borate; -78 °C; 30 Min,-78 °C; 1 H,-78 °C -> 0 °C1.3 Reagents: Hydrochloric Acid Solvents: Water
  标题:Electro-Alkynylation: Intramolecular Rearrangement Of Trialkynylorganoborates For Chemoselective C(Sp2)-C(Sp) Bond Formation
  作者:Music,Arif; Nuber,Constantin M.; Lemke,Yannick; Spiess,Philipp; Didier,Dorian
  参考文献:Organic Letters 日期:2021 卷标:23(11) 页码:4179-4184]
  
  = 94839-07-3
  反应条件:1.1 Reagents: Water
  标题:Rhodium-Catalyzed Asymmetric Addition Of Arylboronic Acids To 2H-Chromenes Leading To 3-Arylchromane Derivatives
  作者:Umeda,Moeko; Sakamoto,Kana; Nagai,Tomotaka; Nagamoto,Midori; Ebe,Yusuke; Et Al
  参考文献:Chemical Communications (Cambridge 日期:2019 卷标:55(79) 页码:11876-11879]
  
  2635-13-4 = 94839-07-3
  反应条件:1.1 Reagents: Magnesium Solvents: Tetrahydrofuran; Rt; 19 H,Reflux1.2 Reagents: Trimethyl Borate; 3 H,-78 °C1.3 Reagents: Hydrochloric Acid Solvents: Water; 15 Min,Rt
  标题:Development Of An Efficient Procedure For Indole Ring Synthesis From 2-Ethynylaniline Derivatives Catalyzed By Cu(Ii) Salts And Its Application To Natural Product Synthesis
  作者:Hiroya,Kou; Itoh,Shin; Sakamoto,Takao
  参考文献:Journal Of Organic Chemistry 日期:2004 卷标:69(4) 页码:1126-1136]
  
  2635-13-4 = 94839-07-3
  反应条件:1.1 Reagents: Butyllithium Solvents: Hexane; < -55 °C; 30 Min,< -70 °C1.2 Reagents: Trimethyl Borate Solvents: Tetrahydrofuran; < -60 °C; 1 H,< -70 °C; 2 H,< -70 °C -> Rt1.3 Reagents: Hydrochloric Acid Solvents: Diethyl Ether,Water; Rt
  标题:Preparation Of N-(4-{[(Benzocycloheptenyl Or Benzoxepinyl)Carbonyl]Amino}Benzyl) Substituted Quaternary Ammonium Salts For Antagonizing Ccr5
  参考文献:World Intellectual Property Organization]
  
  2635-13-4 = 94839-07-3
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran; -90 °C; 30 Min,-90 °C1.2 Reagents: Triisopropyl Borate Solvents: Tetrahydrofuran; -90 °C; -90 °C -> -70 °C; 30 Min,-70 °C; 1 H,-70 °C -> Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; Rt
  标题:Preparation Of 1-Alkyl-4-Benzoyl-5-Hydroxypyrazole Derivatives As Herbicides
  参考文献:World Intellectual Property Organization]
  
  = 94839-07-3 [标题:Reaction Conditions
  标题:Electron-Driven Nitration Of Unsaturated Hydrocarbons
  作者:Patra,Subrata; Mosiagin,Ivan; Giri,Rahul; Nauser,Thomas; Katayev,Dmitry
  参考文献:Angewandte Chemie 日期:2023 卷标:62(28)]
  
  = 94839-07-3 [标题:Reaction Conditions
  标题:Directed Ortho Metalation (Dom)-Linked Corriu-Kumada,Negishi,And Suzuki-Miyaura Cross-Coupling Protocols: A Comparative Study
  作者:Quesnelle,Claude A.; Snieckus,Victor
  参考文献:Synthesis 日期:2018 卷标:50(22) 页码:4395-4412

海关参考信息

• 2905110000-甲醇
  2907210001-间苯二酚
  2908199090-其他酚的卤化衍生物
  2908999090-其他酚的硝化衍生物
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• 详情请参考：📖 海关编码查询和海关进出口税则

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• ➥ 防范代码详解
• ➥ 危险代码说明
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