2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 70750
• 分子式: C13H19BO3
• 平均质量: 234.09916
• 单一同位素质量: 234.14272487
• SMILES: O1B(OC(C1(C)C)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10/h6-9H,1-5H3
• InChIKey: VFIKPDSQDNROGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(4-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(4-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Methoxybenzeneboronic acid, pinacol ester; 4-METHOXYPHENYLBORONIC ACID, PINACOL ESTER; 4,4,5,5-Tetramethyl-2-(4-methoxyphenyl)-1,3,2-dioxaborolane; 4-Methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene; p-(Pinacolboryl)anisol; 4-Methoxyphenylboronic Acid Pinacol Ester

登记号

• CAS号: 171364-79-7
• MDL号: MFCD05663864
• PubChem SID: 162036463
• PubChem CID: 584319

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6477
• LogD (pH = 7.4): 3.6477
• Log P: 3.6477
• 摩尔折射率: 62.1763 cm^3
• 极化性: 26.516508 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%; 98%

详细说明

Toronto Research Chemicals - M265910

4-Methoxyphenylboronic Acid Pinacol Ester is an arylboronate ester used in the copper-catalyzed alkylation and arylation of chiral propargylic phosphates as well as in Suzuki-Miyaura coupling reaction.

参考文献

• Uehling, M. et al.: Org. Lett., 14, 362 (2012)
• Ciayadi, R. et al.: Bioorg. Med. Chem. Lett., 21, 5642 (2012)