[2-iodo-5-(trifluoromethyl)phenyl]methanol

• ChemBase编号: 180288
• 分子式: C8H6F3IO
• 平均质量: 302.0323196
• 单一同位素质量: 301.94154747
• SMILES: C(c1cc(c(cc1)I)CO)(F)(F)F
• Canonical SMILES: OCc1cc(ccc1I)C(F)(F)F
• InChI: InChI=1S/C8H6F3IO/c9-8(10,11)6-1-2-7(12)5(3-6)4-13/h1-3,13H,4H2
• InChIKey: YSHVUTKATXCKBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-iodo-5-(trifluoromethyl)phenyl]methanol
• IUPAC传统名: [2-iodo-5-(trifluoromethyl)phenyl]methanol
• 别名: 2-Iodo-5-(trifluoromethyl)benzyl alcohol

登记号

• CAS号: 702641-05-2
• PubChem SID: 164236198
• PubChem CID: 23160665

理论计算性质

• Acid pKa: 14.697185
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.012689
• LogD (pH = 7.4): 3.0126889
• Log P: 3.012689
• 摩尔折射率: 52.2101 cm^3
• 极化性: 19.546892 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true