4-(1,1,2,3,3,3-hexafluoropropoxy)benzaldehyde

• ChemBase编号: 231832
• 分子式: C10H6F6O2
• 平均质量: 272.1438592
• 单一同位素质量: 272.02719875
• SMILES: C(C(C(F)(F)F)F)(Oc1ccc(C=O)cc1)(F)F
• Canonical SMILES: O=Cc1ccc(cc1)OC(C(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C10H6F6O2/c11-8(9(12,13)14)10(15,16)18-7-3-1-6(5-17)2-4-7/h1-5,8H
• InChIKey: NAFDJEVVAKIWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,1,2,3,3,3-hexafluoropropoxy)benzaldehyde
• IUPAC传统名: 4-(1,1,2,3,3,3-hexafluoropropoxy)benzaldehyde
• 别名: 4-(1,1,2,3,3,3-Hexafluoro-propoxy)-benzaldehyde

登记号

• MDL号: MFCD04610439
• PubChem SID: 164287742
• PubChem CID: 3807053

理论计算性质

• Acid pKa: 14.951047
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5920687
• LogD (pH = 7.4): 3.5920687
• Log P: 3.5920687
• 摩尔折射率: 49.3908 cm^3
• 极化性: 17.718466 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.815

产品相关信息

• 纯度: 95%