difluoro(3,4,5-trifluoro-2-methylphenyl)methanol

• ChemBase编号: 180286
• 分子式: C8H5F5O
• 平均质量: 212.116716
• 单一同位素质量: 212.02605588
• SMILES: c1(C(F)(F)O)c(c(c(c(c1)F)F)F)C
• Canonical SMILES: Fc1cc(c(c(c1F)F)C)C(F)(F)O
• InChI: InChI=1S/C8H5F5O/c1-3-4(8(12,13)14)2-5(9)7(11)6(3)10/h2,14H,1H3
• InChIKey: YAJWLVYRPRUIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: difluoro(3,4,5-trifluoro-2-methylphenyl)methanol
• IUPAC传统名: difluoro(3,4,5-trifluoro-2-methylphenyl)methanol
• 别名: pentafluoro-2-methylbenzyl alcohol

登记号

• PubChem SID: 164236196
• PubChem CID: 56972250

理论计算性质

• Acid pKa: 6.049566
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8877559
• LogD (pH = 7.4): 1.635811
• Log P: 2.9955618
• 摩尔折射率: 39.1294 cm^3
• 极化性: 13.785951 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true