1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole

• ChemBase编号: 75743
• 分子式: C11H18BNO2
• 平均质量: 207.07712
• 单一同位素质量: 207.14305922
• SMILES: n1(C)cccc1B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1cccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H18BNO2/c1-10(2)11(3,4)15-12(14-10)9-7-6-8-13(9)5/h6-8H,1-5H3
• InChIKey: OEQQEXKRORJZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
• IUPAC传统名: 1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
• 别名: 1-甲基吡咯-2-硼酸频哪醇酯; 1-甲基-2-吡咯硼酸频哪醇酯; 1-甲基吡咯-2-硼酸频哪醇酯; 1-Methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole; 1-Methyl-1H-pyrrole-2-boronic acid, pinacol ester 97%; 1-Methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole; 1-Methylpyrrole-2-boronic acid pinacol ester; 1-Methyl-2-pyrroleboronic acid pinacol ester; N-METHYLPYRROLE-2-BORONIC ACID, PINACOL ESTER; 1-Methylpyrrole-2-boronic acid pinacol ester

登记号

• CAS号: 850567-47-4
• MDL号: MFCD06659917
• PubChem SID: 162040661
• PubChem CID: 44118773

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0964
• LogD (pH = 7.4): 3.0964
• Log P: 3.0964
• 摩尔折射率: 54.6219 cm^3
• 极化性: 23.472332 Å^3
• 极化表面积: 23.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 44-49 °C; 49-50°C; 49-50°C
• 闪点: 179.6 °F; 82 °C; 82.2°C

安全信息

• 保存注意事项: Irritant/Store at -20°C/Store under Argon
• 德国WGK号: 2
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C11H18BNO2

详细说明

Sigma Aldrich - 707864

包装
1, 5 g in glass bottle
Application
Reactant for:
• Cu assisted Suzuki-Miyaura coupling reactions1,2