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

• ChemBase编号: 144227
• 分子式: C19H22BNO2
• 平均质量: 307.19448
• 单一同位素质量: 307.17435935
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc2c(c1)c1ccccc1n2C
• Canonical SMILES: Cn1c2ccc(cc2c2c1cccc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H22BNO2/c1-18(2)19(3,4)23-20(22-18)13-10-11-17-15(12-13)14-8-6-7-9-16(14)21(17)5/h6-12H,1-5H3
• InChIKey: AVCKYKVGQYBADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
• IUPAC传统名: 9-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• 别名: 9-甲基咔唑-3-硼酸频哪酯; 9-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole; 9-Methyl-9H-carbazole-3-boronic acid pinacol ester; 9-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole; 9-Methylcarbazole-3-boronic acid pinacol ester

登记号

• CAS号: 1217891-71-8
• MDL号: MFCD16294552
• PubChem SID: 162238443
• PubChem CID: 56924967

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.3429
• LogD (pH = 7.4): 5.3429
• Log P: 5.3429
• 摩尔折射率: 88.024 cm^3
• 极化性: 38.611595 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: false

分子性质

理化性质

• 熔点: 146-151 °C

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 德国WGK号: 3
• 危险公开号: 52/53
• 安全公开号: 61
• TSCA收录: 否
• GHS危险声明: H413

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C19H22BNO2

详细说明

Sigma Aldrich - 729590

包装
1 g in glass bottle