3-{5-[2-(trifluoromethoxy)phenyl]furan-2-yl}prop-2-enoic acid

• ChemBase编号: 96534
• 分子式: C14H9F3O4
• 平均质量: 298.2140696
• 单一同位素质量: 298.04529343
• SMILES: o1c(ccc1/C=C/C(=O)O)c1c(cccc1)OC(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H9F3O4/c15-14(16,17)21-12-4-2-1-3-10(12)11-7-5-9(20-11)6-8-13(18)19/h1-8H,(H,18,19)
• InChIKey: NZKLTODPPZSQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(trifluoromethoxy)phenyl]furan-2-yl}prop-2-enoic acid
• IUPAC传统名: 3-{5-[2-(trifluoromethoxy)phenyl]furan-2-yl}prop-2-enoic acid
• 别名: 3-{5-[2-(trifluoromethoxy)phenyl]-2-furyl}acrylic acid

登记号

• MDL号: MFCD09998150
• PubChem SID: 162083183
• PubChem CID: 5709508

理论计算性质

• Acid pKa: 3.8279998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5195138
• LogD (pH = 7.4): 0.94537115
• Log P: 4.194671
• 摩尔折射率: 63.5348 cm^3
• 极化性: 25.860249 Å^3
• 极化表面积: 59.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true