{2-chloro-4-[(2-fluoro-5-methylphenyl)carbamoyl]phenyl}boronic acid

• ChemBase编号: 299092
• 分子式: C14H12BClFNO3
• 平均质量: 307.5123832
• 单一同位素质量: 307.05827955
• SMILES: B(c1ccc(cc1Cl)C(=O)Nc1cc(ccc1F)C)(O)O
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)c1ccc(c(c1)Cl)B(O)O)F
• InChI: InChI=1S/C14H12BClFNO3/c1-8-2-5-12(17)13(6-8)18-14(19)9-3-4-10(15(20)21)11(16)7-9/h2-7,20-21H,1H3,(H,18,19)
• InChIKey: PUUVGXCOMTWXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-chloro-4-[(2-fluoro-5-methylphenyl)carbamoyl]phenyl}boronic acid
• IUPAC传统名: 2-chloro-4-[(2-fluoro-5-methylphenyl)carbamoyl]phenylboronic acid
• 别名: 2-氯-4-(2-氟-5-甲基苯基甲酰胺基)苯硼酸; 2-Chloro-4-(2-fluoro-5-methylphenylcarbamoyl)phenylboronic acid; 2-Chloro-4-(2-fluoro-5-methylphenylcarbamoyl)benzeneboronic acid

登记号

• MDL号: MFCD20091218
• PubChem SID: 180684623
• PubChem CID: 73996129

理论计算性质

• Acid pKa: 8.211054
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8195608
• LogD (pH = 7.4): 3.758301
• Log P: 3.8204
• 摩尔折射率: 76.1994 cm^3
• 极化性: 29.509472 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

• 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
• 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-P501

产品相关信息

• 纯度: 97%