CAS: 875446-29-0; (4-Fluoro-5-Isopropyl-2-Methoxyphenyl)Boronic Acid

• 英文名称(4-Fluoro-5-Isopropyl-2-Methoxyphenyl)Boronic Acid
• 中文名称4-氟-5-异丙基-2-甲氧基苯硼酸
• IUPAC名称(4-fluoro-5-isopropyl-2-methoxyphenyl)boronic acid
• CAS编号875446-29-0
• MFCD编号:MFCD16294183
• EINECS号:810-448-6
• FDA UNII编号:CD26XTX3G3
• 分子式:C10H14BFO3
• 分子量:212.03
• 产品CID: 1883294
• 产品分类化学试剂 → 有机试剂 → 硼酸

• 相似结构搜索
• InChIKey: HMRRCUXJGOSJJA-UHFFFAOYSA-N
• InChI=1S/C10H14BFO3/c1-6(2)7-4-8(11(13)14)10(15-3)5-9(7)12/h4-6,13-14H,1-3H3…
• 计算化学: 氢键受体数4.0氢键供体数2.0可旋转键数3.0

物理性质

• 熔点120-125°C
• 沸点324.0±52.0 °C(预测)
• 密度1.15±0.1 g/cm3(预测)
• pKa:8.69±0.58(预测)
• PSA:49.69
• LogP:0.6375
• 外观形态白色至类白色固体
• 储存条件在惰性气体(氮气或氩气)下 2–8 °C

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
• 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.
• 防范说明P271-P261-P280

欧盟法规

上下游产品

合成工艺路线路线简述

• 875446-57-4 = 875446-29-0
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran,Hexane; -78 °C; 30 Min,-78 °C1.2 Reagents: Trimethyl Borate; 3 H,-78 °C1.3 Reagents: Ammonium Chloride Solvents: Water; -78 °C -> Rt
  标题:Biphenyl-Substituted Oxazolidinones As Cholesteryl Ester Transfer Protein Inhibitors: Modifications Of The Oxazolidinone Ring Leading To The Discovery Of Anacetrapib
  作者:Smith,Cameron J.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2011 卷标:54(13) 页码:4880-4895]
  
  875446-55-2 = 875446-29-0
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol; 1 H,1 Atm,25 °C1.2 Reagents: Iodine,Silver Sulfate Solvents: Methanol; 3 H,25 °C2.1 Reagents: Butyllithium Solvents: Tetrahydrofuran,Hexane; -78 °C; 30 Min,-78 °C2.2 Reagents: Trimethyl Borate; 3 H,-78 °C2.3 Reagents: Ammonium Chloride Solvents: Water; -78 °C -> Rt
  标题:Biphenyl-Substituted Oxazolidinones As Cholesteryl Ester Transfer Protein Inhibitors: Modifications Of The Oxazolidinone Ring Leading To The Discovery Of Anacetrapib
  作者:Smith,Cameron J.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2011 卷标:54(13) 页码:4880-4895]
  
  1779-49-3 + 74457-86-6 = 875446-29-0
  反应条件:1.1 Reagents: Sodium Bis(Trimethylsilyl)Amide Solvents: Tetrahydrofuran; 30 Min,Cooled; -78 °C1.2 Solvents: Tetrahydrofuran; -78 °C; 1.5 H,-78 °C; 1 H,-78 °C -> Rt1.3 Reagents: Acetic Acid; 30 Min,Ph 7,Rt2.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol; 1 H,1 Atm,25 °C2.2 Reagents: Iodine,Silver Sulfate Solvents: Methanol; 3 H,25 °C3.1 Reagents: Butyllithium Solvents: Tetrahydrofuran,Hexane; -78 °C; 30 Min,-78 °C3.2 Reagents: Trimethyl Borate; 3 H,-78 °C3.3 Reagents: Ammonium Chloride Solvents: Water; -78 °C -> Rt
  标题:Biphenyl-Substituted Oxazolidinones As Cholesteryl Ester Transfer Protein Inhibitors: Modifications Of The Oxazolidinone Ring Leading To The Discovery Of Anacetrapib
  作者:Smith,Cameron J.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2011 卷标:54(13) 页码:4880-4895]
  
  74457-86-6 = 875446-29-0
  反应条件:1.1 Solvents: Tetrahydrofuran; 0 °C; 4 H,Rt1.2 Reagents: Ammonium Chloride Solvents: Water2.1 Reagents: Triethylamine,Methanesulfonyl Chloride Solvents: Dichloromethane; 0 °C; 2 H,25 °C3.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol; 1 H,1 Atm,25 °C3.2 Reagents: Iodine,Silver Sulfate Solvents: Methanol; 3 H,25 °C4.1 Reagents: Butyllithium Solvents: Tetrahydrofuran,Hexane; -78 °C; 30 Min,-78 °C4.2 Reagents: Trimethyl Borate; 3 H,-78 °C4.3 Reagents: Ammonium Chloride Solvents: Water; -78 °C -> Rt
  标题:Biphenyl-Substituted Oxazolidinones As Cholesteryl Ester Transfer Protein Inhibitors: Modifications Of The Oxazolidinone Ring Leading To The Discovery Of Anacetrapib
  作者:Smith,Cameron J.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2011 卷标:54(13) 页码:4880-4895

海关参考信息

• 2902600000-乙苯
  2902700000-异丙基苯
  2905110000-甲醇
  2908199090-其他酚的卤化衍生物
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
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