ethyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase编号: 75150
• 分子式: C15H21BO4
• 平均质量: 276.13584
• 单一同位素质量: 276.15328955
• SMILES: B1(c2c(cccc2)C(=O)OCC)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCOC(=O)c1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BO4/c1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3
• InChIKey: RFBZWPFBCXBBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC传统名: ethyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• 别名: 2-(4,4,5,5-四甲基-1,3,2-二氧硼戊烷-2-基)苯甲酸乙酯; 2-碳乙氧基苯硼酸频哪醇酯; 2-乙氧羰基苯硼酸频哪醇酯; Ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 2-ETHOXYCARBONYLPHENYLBORONIC ACID PINACOL ESTER; 2-(Ethoxycarbonyl)phenylboronic acid pinacol ester; 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid ethyl ester; 2-(Ethoxycarbonyl)benzeneboronic acid pinacol ester; 2-Carboethoxyphenylboronic acid pinacol ester; Ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 2-Ethoxycarbonylphenylboronic acid pinacol ester

登记号

• CAS号: 269409-99-6
• MDL号: MFCD03453660
• PubChem SID: 162040068; 24880531
• PubChem CID: 2773962

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3905
• LogD (pH = 7.4): 4.3905
• Log P: 4.3905
• 摩尔折射率: 72.487 cm^3
• 极化性: 30.260803 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

理化性质

• 熔点: 57-62°C; 60-65 °C

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: C6H4COOCH2CH3BO2C2(CH3)4

详细说明

Sigma Aldrich - 570168

包装
1, 5 g in glass bottle