3-[2-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid

• ChemBase编号: 275919
• 分子式: C17H15FO3
• 平均质量: 286.2976032
• 单一同位素质量: 286.10052256
• SMILES: C(=C\C(=O)O)/c1c(Oc2cc(ccc2)CC)ccc(c1)F
• Canonical SMILES: CCc1cccc(c1)Oc1ccc(cc1/C=C/C(=O)O)F
• InChI: InChI=1S/C17H15FO3/c1-2-12-4-3-5-15(10-12)21-16-8-7-14(18)11-13(16)6-9-17(19)20/h3-11H,2H2,1H3,(H,19,20)
• InChIKey: FQAVQTSHGYTFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid
• IUPAC传统名: 3-[2-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid
• 别名: 3-[2-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid

登记号

• MDL号: MFCD13649747
• PubChem SID: 164331829
• PubChem CID: 43313248

理论计算性质

• Acid pKa: 3.8894567
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1212063
• LogD (pH = 7.4): 1.518059
• Log P: 4.7370653
• 摩尔折射率: 79.1593 cm^3
• 极化性: 29.786127 Å^3
• 极化表面积: 46.53 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

• 熔点: 106 - 108°C
• 疏水性(logP): 5.508

产品相关信息

• 纯度: 95%