4-[3,5-bis(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 94746
• 分子式: C13H10F6O
• 平均质量: 296.2083192
• 单一同位素质量: 296.06358426
• SMILES: FC(c1cc(cc(c1)C#CC(C)(C)O)C(F)(F)F)(F)F
• Canonical SMILES: CC(C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(O)C
• InChI: InChI=1S/C13H10F6O/c1-11(2,20)4-3-8-5-9(12(14,15)16)7-10(6-8)13(17,18)19/h5-7,20H,1-2H3
• InChIKey: OAHSTAWLWFWXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3,5-bis(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[3,5-bis(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 1-[3,5-Bis(trifluoromethyl)phenyl]-3-methylbut-1-yn-3-ol 97%

登记号

• MDL号: MFCD01861849
• PubChem SID: 162081400
• PubChem CID: 16050214

理论计算性质

• Acid pKa: 13.711326
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.132589
• LogD (pH = 7.4): 4.1325884
• Log P: 4.132589
• 摩尔折射率: 59.5102 cm^3
• 极化性: 21.6462 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant