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

• ChemBase编号: 290770
• 分子式: C14H20BBrO3
• 平均质量: 327.0218
• 单一同位素质量: 326.0688869
• SMILES: CC1(C)C(C)(C)OB(c2cc(OCC)cc(Br)c2)O1
• Canonical SMILES: CCOc1cc(cc(c1)Br)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BBrO3/c1-6-17-12-8-10(7-11(16)9-12)15-18-13(2,3)14(4,5)19-15/h7-9H,6H2,1-5H3
• InChIKey: JPVRJWZQGKYTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-bromo-5-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(3-bromo-5-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(3-Bromo-5-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• CAS号: 1073339-03-3
• PubChem SID: 180676301
• PubChem CID: 46739678

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.782
• LogD (pH = 7.4): 4.782
• Log P: 4.782
• 摩尔折射率: 74.5477 cm^3
• 极化性: 31.101337 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%