methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]propanoate

• ChemBase编号: 159273
• 分子式: C18H17FO3
• 平均质量: 300.3241832
• 单一同位素质量: 300.11617262
• SMILES: c1(c(ccc(c1)C(C(=O)OC)C)c1ccc(cc1)C(=O)C)F
• Canonical SMILES: COC(=O)C(c1ccc(c(c1)F)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C18H17FO3/c1-11(18(21)22-3)15-8-9-16(17(19)10-15)14-6-4-13(5-7-14)12(2)20/h4-11H,1-3H3
• InChIKey: GSUUVAORLIYLIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]propanoate
• IUPAC传统名: methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]propanoate
• 别名: methyl 2-(4'-acetyl-2-fluorobiphenyl-4-yl)propanoate; 4'-Acetyl-2-fluoro-α-methyl-[1,1'-biphenyl]-4-acetic Acid Methyl Ester; Methyl 2-(4’-Acetyl-2-fluoro-biphenyl-4-yl)-propionate; 2-(4'-Acetyl-2-fluoro-biphenyl-4-yl)-propionic Acid Methyl Ester

登记号

• CAS号: 215175-83-0
• PubChem SID: 162253408
• PubChem CID: 18693874

理论计算性质

• Acid pKa: 16.01628
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6474493
• LogD (pH = 7.4): 3.6474493
• Log P: 3.6474493
• 摩尔折射率: 82.4646 cm^3
• 极化性: 32.785496 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid
• 熔点: 26-27°C

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - A175825

An intermediate for the synthesis of the metabolite of Flurbiprofen, an anti-inflammatory used as an analgesic.