[4-(dimethylsulfamoyl)-2-methylphenyl]boronic acid

• ChemBase编号: 75451
• 分子式: C9H14BNO4S
• 平均质量: 243.08776
• 单一同位素质量: 243.07365933
• SMILES: B(c1c(cc(cc1)S(=O)(=O)N(C)C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1C)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C9H14BNO4S/c1-7-6-8(16(14,15)11(2)3)4-5-9(7)10(12)13/h4-6,12-13H,1-3H3
• InChIKey: KNKDICZGYPFTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(dimethylsulfamoyl)-2-methylphenyl]boronic acid
• IUPAC传统名: 4-(dimethylsulfamoyl)-2-methylphenylboronic acid
• 别名: N,N-Dimethyl 4-borono-3-methylbenzenesulphonamide; 4-(N,N-Dimethylsulphamoyl)-2-methylbenzeneboronic acid 98%; (4-(N,N-Dimethylsulfamoyl)-2-methylphenyl)boronic acid

登记号

• CAS号: 957034-82-1
• MDL号: MFCD09475839
• PubChem SID: 162040369
• PubChem CID: 44118775

理论计算性质

• Acid pKa: 8.529049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2327962
• LogD (pH = 7.4): 1.2022384
• Log P: 1.2332
• 摩尔折射率: 57.596 cm^3
• 极化性: 24.295982 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 127-130°C

安全信息

• 保存注意事项: Irritant/Keep Cold

产品相关信息

• 纯度: 95+%