5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid

• ChemBase编号: 285780
• 分子式: C9H4ClFN2O3
• 平均质量: 242.5910632
• 单一同位素质量: 241.9894479
• SMILES: c1(nc(c2c(ccc(c2)Cl)F)on1)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)c1onc(n1)C(=O)O)F
• InChI: InChI=1S/C9H4ClFN2O3/c10-4-1-2-6(11)5(3-4)8-12-7(9(14)15)13-16-8/h1-3H,(H,14,15)
• InChIKey: SLGJEADFOUAEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
• IUPAC传统名: 5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
• 别名: 5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid

登记号

• MDL号: MFCD18344104
• PubChem SID: 180671311
• PubChem CID: 63382996

理论计算性质

• Acid pKa: 3.5068693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8399331
• LogD (pH = 7.4): -0.58867633
• Log P: 2.826626
• 摩尔折射率: 63.714 cm^3
• 极化性: 19.892427 Å^3
• 极化表面积: 76.22 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: 113 - 115°C
• 疏水性(logP): 2.837

产品相关信息

• 纯度: 95%