[2,4,6-trifluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methanol

• ChemBase编号: 93616
• 分子式: C9H6F6O2
• 平均质量: 260.1331592
• 单一同位素质量: 260.02719875
• SMILES: Fc1c(c(c(c(c1CO)F)C(F)(F)F)F)CO
• Canonical SMILES: OCc1c(F)c(CO)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C9H6F6O2/c10-6-3(1-16)7(11)5(9(13,14)15)8(12)4(6)2-17/h16-17H,1-2H2
• InChIKey: MGKRETZCBQZCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trifluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methanol
• IUPAC传统名: [2,4,6-trifluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methanol
• 别名: 2,4,6-Trifluoro-3,5-bis(hydroxymethyl)benzotrifluoride

登记号

• MDL号: MFCD03424483
• PubChem SID: 162080301
• PubChem CID: 2782626

理论计算性质

• Acid pKa: 13.513259
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7445005
• LogD (pH = 7.4): 1.7445003
• Log P: 1.7445005
• 摩尔折射率: 46.3127 cm^3
• 极化性: 16.358301 Å^3
• 极化表面积: 40.46 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: Irritant