3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexan-1-ol

• ChemBase编号: 7263
• 分子式: C7H5F11O
• 平均质量: 314.0964352
• 单一同位素质量: 314.0164752
• SMILES: C(C(C(CCO)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: OCCC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F
• InChI: InChI=1S/C7H5F11O/c8-3(9,1-2-19)5(11,12)4(10,6(13,14)15)7(16,17)18/h19H,1-2H2
• InChIKey: CEUQRWZHUUPZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexan-1-ol
• IUPAC传统名: 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexan-1-ol
• 别名: 2-[Perfluoro(3-methylbut-1-yl)]ethan-1-ol; 3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexan-1-ol 97%; 1H,1H,2H,2H-Perfluoro-5-methylhexan-1-ol

登记号

• CAS号: 89076-11-9
• MDL号: MFCD00153250
• PubChem SID: 160970570
• PubChem CID: 2776218

理论计算性质

• Acid pKa: 15.764036
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.2477295
• LogD (pH = 7.4): 3.2477295
• Log P: 3.2477295
• 摩尔折射率: 37.1093 cm^3
• 极化性: 14.253323 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 80-82°C/36mm
• 密度: 1.677
• 折射率: 1.325

安全信息

• 保存注意事项: FLAMMABLE; Flammable/Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%