{4-[(2,4-dimethylphenyl)carbamoyl]phenyl}boronic acid

• ChemBase编号: 87958
• 分子式: C15H16BNO3
• 平均质量: 269.10344
• 单一同位素质量: 269.12232378
• SMILES: B(c1ccc(cc1)C(=O)Nc1c(cc(cc1)C)C)(O)O
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C15H16BNO3/c1-10-3-8-14(11(2)9-10)17-15(18)12-4-6-13(7-5-12)16(19)20/h3-9,19-20H,1-2H3,(H,17,18)
• InChIKey: IOBVTQYGKMKSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2,4-dimethylphenyl)carbamoyl]phenyl}boronic acid
• IUPAC传统名: 4-[(2,4-dimethylphenyl)carbamoyl]phenylboronic acid
• 别名: 4-(2,4-二甲基苯基氨甲酰基)苯硼酸; 4-(2,4-Dimethylphenylaminocarbonyl)phenylboronic acid; 4-(2,4-Dimethylphenylcarbamoyl)benzeneboronic acid; 4-Borono-N-(2,4-dimethylphenyl)benzamide; 4-[(2,4-Dimethylphenyl)carbamoyl]benzeneboronic acid 98%

登记号

• CAS号: 913835-38-8
• MDL号: MFCD09027212
• PubChem SID: 162074998
• PubChem CID: 44119162

理论计算性质

• Acid pKa: 8.544443
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6297102
• LogD (pH = 7.4): 3.6001813
• Log P: 3.6301
• 摩尔折射率: 76.2194 cm^3
• 极化性: 29.66927 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98%