{4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl}boronic acid

• ChemBase编号: 87953
• 分子式: C14H13BClNO3
• 平均质量: 289.52192
• 单一同位素质量: 289.06770136
• SMILES: B(c1ccc(cc1)C(=O)Nc1cc(c(cc1)C)Cl)(O)O
• Canonical SMILES: O=C(c1ccc(cc1)B(O)O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C14H13BClNO3/c1-9-2-7-12(8-13(9)16)17-14(18)10-3-5-11(6-4-10)15(19)20/h2-8,19-20H,1H3,(H,17,18)
• InChIKey: IZMAVYDCXUROFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl}boronic acid
• IUPAC传统名: 4-[(3-chloro-4-methylphenyl)carbamoyl]phenylboronic acid
• 别名: 4-(3-氯-4-甲基苯基氨甲酰基)苯硼酸; N-(3-Chloro-4-methylphenyl) 4-boronobenzamide; 4-[(3-Chloro-4-methylphenyl)carbamoyl]benzeneboronic acid 98%; 4-(3-Chloro-4-methylphenylcarbamoyl)phenylboronic acid; 4-(3-Chloro-4-methylphenylcarbamoyl)benzeneboronic acid

登记号

• CAS号: 913835-37-7
• MDL号: MFCD09027211
• PubChem SID: 162074993
• PubChem CID: 44119159

理论计算性质

• Acid pKa: 8.5444565
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6805103
• LogD (pH = 7.4): 3.6509824
• Log P: 3.6809
• 摩尔折射率: 75.983 cm^3
• 极化性: 29.778812 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

理化性质

• 熔点: 217-219°C; 217-219°C

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%