4-(4-chlorophenyl)-2-hydroxy-6-(trifluoromethyl)benzonitrile

• ChemBase编号: 95040
• 分子式: C14H7ClF3NO
• 平均质量: 297.6596896
• 单一同位素质量: 297.01682619
• SMILES: Clc1ccc(cc1)c1cc(c(c(c1)C(F)(F)F)C#N)O
• Canonical SMILES: N#Cc1c(O)cc(cc1C(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H7ClF3NO/c15-10-3-1-8(2-4-10)9-5-12(14(16,17)18)11(7-19)13(20)6-9/h1-6,20H
• InChIKey: JTJAFFNQUGGOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-2-hydroxy-6-(trifluoromethyl)benzonitrile
• IUPAC传统名: 4-(4-chlorophenyl)-2-hydroxy-6-(trifluoromethyl)benzonitrile
• 别名: 4'-Chloro-3-hydroxy-5-(trifluoromethyl)-[1,1'-biphenyl]-4-carbonitrile 98%

登记号

• CAS号: 147381-62-2
• MDL号: MFCD07777131
• PubChem SID: 162081691
• PubChem CID: 26985439

理论计算性质

• Acid pKa: 7.5759106
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.651293
• LogD (pH = 7.4): 4.4352593
• Log P: 4.6548953
• 摩尔折射率: 69.6752 cm^3
• 极化性: 26.616543 Å^3
• 极化表面积: 44.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true