9-ethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

• ChemBase编号: 144228
• 分子式: C20H24BNO2
• 平均质量: 321.22106
• 单一同位素质量: 321.19000941
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc2c(c1)c1ccccc1n2CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H24BNO2/c1-6-22-17-10-8-7-9-15(17)16-13-14(11-12-18(16)22)21-23-19(2,3)20(4,5)24-21/h7-13H,6H2,1-5H3
• InChIKey: WZHQDHUWGUPVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
• IUPAC传统名: 9-ethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• 别名: 9-Ethyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-9H-carbazole; 9-Ethyl-9H-carbazole-3-boronic acid pinacol ester

登记号

• CAS号: 1020657-86-6
• MDL号: MFCD19053172
• PubChem SID: 162238444
• PubChem CID: 71306544

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.6854
• LogD (pH = 7.4): 5.6854
• Log P: 5.6854
• 摩尔折射率: 92.7726 cm^3
• 极化性: 40.458412 Å^3
• 极化表面积: 23.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 115-120 °C

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: >97%
• Empirical Formula (Hill Notation): C20H24BNO2

详细说明

Sigma Aldrich - 731757

包装
1 g in glass bottle