2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase编号: 97010
• 分子式: C11H10F6O
• 平均质量: 272.1869192
• 单一同位素质量: 272.06358426
• SMILES: OC(c1cc(c(cc1)C)C)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C11H10F6O/c1-6-3-4-8(5-7(6)2)9(18,10(12,13)14)11(15,16)17/h3-5,18H,1-2H3
• InChIKey: DDLQAOJQQSJPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC传统名: 2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• 别名: 4-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)-o-xylene; 1,2-Dimethyl-4-[perfluoro(2-hydroxyprop-2-yl)]benzene; 2-(3,4-Dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

登记号

• MDL号: MFCD03412228
• PubChem SID: 162083640
• PubChem CID: 14438707

理论计算性质

• Acid pKa: 7.468929
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.1218314
• LogD (pH = 7.4): 3.8589065
• Log P: 4.126467
• 摩尔折射率: 53.4163 cm^3
• 极化性: 19.056341 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive