2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-ol

• ChemBase编号: 11986
• 分子式: C13H8F6O2
• 平均质量: 310.1918392
• 单一同位素质量: 310.04284882
• SMILES: c1ccc2c(c1)c(c(cc2)C(C(F)(F)F)(C(F)(F)F)O)O
• Canonical SMILES: Oc1c2ccccc2ccc1C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C13H8F6O2/c14-12(15,16)11(21,13(17,18)19)9-6-5-7-3-1-2-4-8(7)10(9)20/h1-6,20-21H
• InChIKey: XUEIXZZGKCDNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-ol
• IUPAC传统名: 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-ol
• 别名: 2-(2-Hydroxy-1,1,1,3,3,3-hexafluoropropyl)-1-naphthol; 2-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)-1-hydroxynaphthalene; 2-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)-1-naphthol

登记号

• CAS号: 2092-87-7
• MDL号: MFCD06247736
• PubChem SID: 160975293
• PubChem CID: 2775086

理论计算性质

• Acid pKa: 7.1939387
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.776845
• LogD (pH = 7.4): 3.3683226
• Log P: 3.7855358
• 摩尔折射率: 61.765 cm^3
• 极化性: 23.391562 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

理化性质

• 熔点: 119-120°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%