3-hydroxy-4-(trifluoromethoxy)benzaldehyde

• ChemBase编号: 180232
• 分子式: C8H5F3O3
• 平均质量: 206.1187096
• 单一同位素质量: 206.01907868
• SMILES: C(Oc1c(cc(C=O)cc1)O)(F)(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)O)OC(F)(F)F
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-7-2-1-5(4-12)3-6(7)13/h1-4,13H
• InChIKey: GUJKNDILDUPKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-(trifluoromethoxy)benzaldehyde
• IUPAC传统名: 3-hydroxy-4-(trifluoromethoxy)benzaldehyde
• 别名: 3-hydroxy-4-trifluoromethoxybenzaldehyde

登记号

• PubChem SID: 164236142
• PubChem CID: 53421000

理论计算性质

• Acid pKa: 8.982042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8131523
• LogD (pH = 7.4): 2.802158
• Log P: 2.8132944
• 摩尔折射率: 37.6932 cm^3
• 极化性: 14.986866 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true