2-(2,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase编号: 97678
• 分子式: C11H10F6O
• 平均质量: 272.1869192
• 单一同位素质量: 272.06358426
• SMILES: OC(c1c(ccc(c1)C)C)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1cc(C)ccc1C
• InChI: InChI=1S/C11H10F6O/c1-6-3-4-7(2)8(5-6)9(18,10(12,13)14)11(15,16)17/h3-5,18H,1-2H3
• InChIKey: OQOULCPVNZYDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• 别名: 2-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)-p-xylene; 1,4-Dimethyl-2-[perfluoro(2-hydroxyprop-2-yl)]benzene; 2-(2,5-Dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol 97%

登记号

• CAS号: 28180-47-4
• MDL号: MFCD00041490
• PubChem SID: 162084263
• PubChem CID: 2775085

理论计算性质

• Acid pKa: 7.4521213
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.1216497
• LogD (pH = 7.4): 3.851102
• Log P: 4.126467
• 摩尔折射率: 53.4163 cm^3
• 极化性: 19.05655 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

理化性质

• 沸点: 82-83°C/10mm
• 折射率: 1.433

安全信息

• 保存注意事项: Irritant