{5-[3-(trifluoromethyl)phenyl]pyridin-3-yl}methanol

• ChemBase编号: 795829
• 分子式: C13H10F3NO
• 平均质量: 253.2198096
• 单一同位素质量: 253.07144861
• SMILES: C(O)c1cncc(c1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OCc1cncc(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)12-3-1-2-10(5-12)11-4-9(8-18)6-17-7-11/h1-7,18H,8H2
• InChIKey: HAYLNFKOVWRRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[3-(trifluoromethyl)phenyl]pyridin-3-yl}methanol
• IUPAC传统名: {5-[3-(trifluoromethyl)phenyl]pyridin-3-yl}methanol
• 别名: (5-(3-(TrifluoroMethyl)phenyl)pyridin-3-yl)Methanol

登记号

• CAS号: 887974-00-7

理论计算性质

• Acid pKa: 14.65305
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4882803
• LogD (pH = 7.4): 2.5129712
• Log P: 2.5132976
• 摩尔折射率: 61.8269 cm^3
• 极化性: 23.802593 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%