5-(2-chloro-4-fluorophenyl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 270263
• 分子式: C10H8ClFN2O2
• 平均质量: 242.6341232
• 单一同位素质量: 242.02583341
• SMILES: C1(C(=O)NC(=O)N1)(c1c(cc(cc1)F)Cl)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc(cc1Cl)F
• InChI: InChI=1S/C10H8ClFN2O2/c1-10(8(15)13-9(16)14-10)6-3-2-5(12)4-7(6)11/h2-4H,1H3,(H2,13,14,15,16)
• InChIKey: URVCIFICNABJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenyl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(2-chloro-4-fluorophenyl)-5-methylimidazolidine-2,4-dione
• 别名: 5-(2-chloro-4-fluorophenyl)-5-methylimidazolidine-2,4-dione

登记号

• MDL号: MFCD17167245
• PubChem SID: 164326173
• PubChem CID: 50987604

理论计算性质

• Acid pKa: 8.951859
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6655698
• LogD (pH = 7.4): 1.6538405
• Log P: 1.6657214
• 摩尔折射率: 55.1385 cm^3
• 极化性: 21.114689 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 214 - 216°C
• 疏水性(logP): 1.902

产品相关信息

• 纯度: 95%