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

• ChemBase编号: 98542
• 分子式: C13H17BBrFO3
• 平均质量: 330.9856832
• 单一同位素质量: 330.04381502
• SMILES: O1B(c2cc(c(cc2F)Br)OC)OC(C1(C)C)(C)C
• Canonical SMILES: COc1cc(B2OC(C(O2)(C)C)(C)C)c(cc1Br)F
• InChI: InChI=1S/C13H17BBrFO3/c1-12(2)13(3,4)19-14(18-12)8-6-11(17-5)9(15)7-10(8)16/h6-7H,1-5H3
• InChIKey: SEOPAIHMIABGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(4-Bromo-2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Bromo-2-fluoro-5-methoxybenzeneboronic acid, pinacol ester 96%; 2-(4-Bromo-2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• CAS号: 1150271-71-8
• PubChem SID: 162105141
• PubChem CID: 45933681

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.579
• LogD (pH = 7.4): 4.579
• Log P: 4.579
• 摩尔折射率: 70.0155 cm^3
• 极化性: 29.069963 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/Keep Cold

产品相关信息

• 纯度: 95+%