4-[1-(4-fluorophenyl)-1-(4-hydroxyphenyl)ethyl]phenol

• ChemBase编号: 253255
• 分子式: C20H17FO2
• 平均质量: 308.3461832
• 单一同位素质量: 308.121258
• SMILES: C(c1ccc(cc1)O)(c1ccc(cc1)O)(c1ccc(cc1)F)C
• Canonical SMILES: Oc1ccc(cc1)C(c1ccc(cc1)F)(c1ccc(cc1)O)C
• InChI: InChI=1S/C20H17FO2/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,22-23H,1H3
• InChIKey: LSOHKDXCUAVCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-1-(4-hydroxyphenyl)ethyl]phenol
• IUPAC传统名: 4-[1-(4-fluorophenyl)-1-(4-hydroxyphenyl)ethyl]phenol
• 别名: 4-[1-(4-fluorophenyl)-1-(4-hydroxyphenyl)ethyl]phenol

登记号

• MDL号: MFCD01847906
• PubChem SID: 164309165
• PubChem CID: 3490645

理论计算性质

• Acid pKa: 9.66349
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.3214517
• LogD (pH = 7.4): 5.319131
• Log P: 5.321481
• 摩尔折射率: 89.9702 cm^3
• 极化性: 33.96819 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.855

产品相关信息

• 纯度: 95%