(3,4-difluoro-5-hydroxyphenyl)methyl acetate

• ChemBase编号: 812296
• 分子式: C9H8F2O3
• 平均质量: 202.1548264
• 单一同位素质量: 202.04415056
• SMILES: CC(=O)OCc1cc(c(c(c1)F)F)O
• Canonical SMILES: CC(=O)OCc1cc(O)c(c(c1)F)F
• InChI: InChI=1S/C9H8F2O3/c1-5(12)14-4-6-2-7(10)9(11)8(13)3-6/h2-3,13H,4H2,1H3
• InChIKey: ZVEROEXSRUUUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-difluoro-5-hydroxyphenyl)methyl acetate
• IUPAC传统名: (3,4-difluoro-5-hydroxyphenyl)methyl acetate
• 别名: 4,5-DIFLUORO-3-HYDROXYBENZYL ACETIC ACID

理论计算性质

• Acid pKa: 7.439965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6239433
• LogD (pH = 7.4): 1.3506477
• Log P: 1.62886
• 摩尔折射率: 44.4391 cm^3
• 极化性: 16.798422 Å^3
• 极化表面积: 46.53 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%