5-(4-chlorophenoxy)pentyl 2-(2-fluorophenyl)acetate

• ChemBase编号: 96229
• 分子式: C19H20ClFO3
• 平均质量: 350.8117032
• 单一同位素质量: 350.1085004
• SMILES: O=C(Cc1ccccc1F)OCCCCCOc1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1ccccc1F)OCCCCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClFO3/c20-16-8-10-17(11-9-16)23-12-4-1-5-13-24-19(22)14-15-6-2-3-7-18(15)21/h2-3,6-11H,1,4-5,12-14H2
• InChIKey: PJKWVHSBFPTRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenoxy)pentyl 2-(2-fluorophenyl)acetate
• IUPAC传统名: 5-(4-chlorophenoxy)pentyl 2-(2-fluorophenyl)acetate
• 别名: 5-(4-chlorophenoxy)pentyl 2-(2-fluorophenyl)acetate

登记号

• MDL号: MFCD00277828
• PubChem SID: 162082878
• PubChem CID: 2781176

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1695757
• LogD (pH = 7.4): 5.1695757
• Log P: 5.1695757
• 摩尔折射率: 91.8191 cm^3
• 极化性: 35.789997 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false