methyl 4-hydroxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase编号: 810309
• 分子式: C14H19BO5
• 平均质量: 278.10866
• 单一同位素质量: 278.13255411
• SMILES: c1(C(=O)OC)cc(c(cc1)O)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)O
• InChI: InChI=1S/C14H19BO5/c1-13(2)14(3,4)20-15(19-13)10-8-9(12(17)18-5)6-7-11(10)16/h6-8,16H,1-5H3
• InChIKey: HBGFOXSEQMZATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC传统名: methyl 4-hydroxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• 别名: 4-HYDROXY-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-BENZOIC ACID METHYL ESTER

登记号

• CAS号: 1345014-21-2

理论计算性质

• Acid pKa: 7.425409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.758487
• LogD (pH = 7.4): 3.4761572
• Log P: 3.7636
• 摩尔折射率: 69.7193 cm^3
• 极化性: 29.041515 Å^3
• 极化表面积: 64.99 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: 98%