methyl 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

• ChemBase编号: 289303
• 分子式: C15H21BO4
• 平均质量: 276.13584
• 单一同位素质量: 276.15328955
• SMILES: O=C(OC)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)12-8-6-11(7-9-12)10-13(17)18-5/h6-9H,10H2,1-5H3
• InChIKey: NBPODFADVLNXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• IUPAC传统名: methyl 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• 别名: Methyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate; (4-Methoxycarbonylmethylphenyl)boronic acid pinacol ester

登记号

• CAS号: 454185-98-9
• MDL号: MFCD09997797
• PubChem SID: 180674834
• PubChem CID: 11219601

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.563
• LogD (pH = 7.4): 3.563
• Log P: 3.563
• 摩尔折射率: 71.7898 cm^3
• 极化性: 30.284176 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 96%