methyl 2-{4-[4-(acetyloxy)phenyl]-3-fluorophenyl}propanoate

• ChemBase编号: 159005
• 分子式: C18H17FO4
• 平均质量: 316.3235832
• 单一同位素质量: 316.11108724
• SMILES: c1(c(ccc(c1)C(C(=O)OC)C)c1ccc(cc1)OC(=O)C)F
• Canonical SMILES: COC(=O)C(c1ccc(c(c1)F)c1ccc(cc1)OC(=O)C)C
• InChI: InChI=1S/C18H17FO4/c1-11(18(21)22-3)14-6-9-16(17(19)10-14)13-4-7-15(8-5-13)23-12(2)20/h4-11H,1-3H3
• InChIKey: PPSZEZRRJWMPME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[4-(acetyloxy)phenyl]-3-fluorophenyl}propanoate
• IUPAC传统名: methyl 2-{4-[4-(acetyloxy)phenyl]-3-fluorophenyl}propanoate
• 别名: 4'-(Acetyloxy)-2-fluoro-α-methyl-[1,1'-Biphenyl]-4-acetic Acid Methyl Ester; Methyl 2-(4’-Acetoxy-2-fluoro-biphenyl-4-yl)-propionate; 2-(4'-Acetoxy-2-fluoro-biphenyl-4-yl)-propionic Acid Methyl Ester; methyl 2-(4'-acetoxy-2-fluorobiphenyl-4-yl)propanoate

登记号

• CAS号: 215175-84-1
• PubChem SID: 162253140
• PubChem CID: 18693708

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6970627
• LogD (pH = 7.4): 3.6970627
• Log P: 3.6970627
• 摩尔折射率: 83.1942 cm^3
• 极化性: 33.479454 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 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: White Solid

产品相关信息

• 纯度: 98%