N-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase编号: 141784
• 分子式: C19H22BNO3
• 平均质量: 323.19388
• 单一同位素质量: 323.16927397
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)Nc1ccccc1
• InChI: InChI=1S/C19H22BNO3/c1-18(2)19(3,4)24-20(23-18)15-12-10-14(11-13-15)17(22)21-16-8-6-5-7-9-16/h5-13H,1-4H3,(H,21,22)
• InChIKey: TWLVUSQQVDJZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC传统名: N-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• 别名: 4-[(苯氨基)羰基]苯硼酸频哪醇酯; 4-(苯基氨甲酰基)苯硼酸频哪醇酯; 4-[(Phenylamino)carbonyl]phenylboronic acid pinacol ester; 4-(Phenylaminocarbonyl)phenylboronic acid pinacol ester; N-Phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 4-(Phenylcarbamoyl)benzeneboronic acid pinacol ester

登记号

• CAS号: 949115-03-1
• MDL号: MFCD12546047
• PubChem SID: 162236018
• PubChem CID: 57415689

理论计算性质

• Acid pKa: 13.440862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9563
• LogD (pH = 7.4): 4.9563
• Log P: 4.9563
• 摩尔折射率: 91.2466 cm^3
• 极化性: 36.613792 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 209-214 °C

安全信息

• 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

产品相关信息

• 纯度: 97%; 97+%
• Empirical Formula (Hill Notation): C19H22BNO3

详细说明

Sigma Aldrich - 706140

包装
1, 5 g in glass bottle