(4-fluoro-2-methoxyphenyl)boronic acid

• ChemBase编号: 32861
• 分子式: C7H8BFO3
• 平均质量: 169.9460232
• 单一同位素质量: 170.05505274
• SMILES: c1(c(cc(cc1)F)OC)B(O)O
• Canonical SMILES: COc1cc(F)ccc1B(O)O
• InChI: InChI=1S/C7H8BFO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,10-11H,1H3
• InChIKey: ADJBXDCXYMCCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-fluoro-2-methoxyphenyl)boronic acid
• IUPAC传统名: 4-fluoro-2-methoxyphenylboronic acid
• 别名: 4-氟-2-甲氧基苯硼酸; 4-Fluoro-2-methoxybenzeneboronic acid; 4-Fluoro-2-methoxyphenylboronic acid; 4-Fluoro-2-methoxyphenylboronic acid; 4-Fluoro-2-methoxybenzeneboronic acid; 4-Fluoro-2-methoxyphenylboronic acid; 4-Fluoro-2-methoxybenzeneboronic acid

登记号

• CAS号: 179899-07-1
• MDL号: MFCD03788423
• PubChem SID: 24880183; 160996168
• PubChem CID: 2782672

理论计算性质

• Acid pKa: 8.454908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.526121
• LogD (pH = 7.4): 1.4901105
• Log P: 1.5266
• 摩尔折射率: 37.2831 cm^3
• 极化性: 15.784119 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 131-136 °C(lit.); 131-136°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%
• 线性分子式: FC6H3(OCH3)B(OH)2

详细说明

Sigma Aldrich - 564494

Other Notes
含不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant involved in:
• Suzuki-Miyaura cross-coupling reactions for synthesis of heterobiaryls1
• Suzuki and Still coupling for synthesis of antithrombotic drugs2Reactant / precursor used for the synthesis of biologically active molecules including:
• 2-(4-pyridyl)thienopyridinones for use as GSK-3β inhibitors3
• Arylheteroarylmethylamines as NR2B subtype of NMDA receptor antagonists with antidepressant activity4
• Biphenylketones for use as dual modulators of inflammation and bone loss5
• CB1 antagonists6