(2,3,5,6-tetrafluoro-4-methylphenyl)methanol

• ChemBase编号: 94080
• 分子式: C8H6F4O
• 平均质量: 194.1262528
• 单一同位素质量: 194.03547769
• SMILES: OCc1c(c(c(c(c1F)F)C)F)F
• Canonical SMILES: OCc1c(F)c(F)c(c(c1F)F)C
• InChI: InChI=1S/C8H6F4O/c1-3-5(9)7(11)4(2-13)8(12)6(3)10/h13H,2H2,1H3
• InChIKey: PJCSTULKVNHEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3,5,6-tetrafluoro-4-methylphenyl)methanol
• IUPAC传统名: (2,3,5,6-tetrafluoro-4-methylphenyl)methanol
• 别名: (2,3,5,6-Tetrafluoro-4-methylphenyl)methanol; 4-Methyl-2,3,5,6-tetrafluorobenzyl alcohol

登记号

• CAS号: 79538-03-7
• MDL号: MFCD03093260
• PubChem SID: 162080735
• PubChem CID: 2734209

理论计算性质

• Acid pKa: 13.7938
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2901251
• LogD (pH = 7.4): 2.290125
• Log P: 2.2901251
• 摩尔折射率: 38.7807 cm^3
• 极化性: 13.764246 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

分子性质

理化性质

• 熔点: 48°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%; 97%