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

• ChemBase编号: 95845
• 分子式: C14H9F3O3
• 平均质量: 282.2146696
• 单一同位素质量: 282.05037881
• SMILES: o1c(ccc1/C=C/C(=O)O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O3/c15-14(16,17)10-3-1-2-9(8-10)12-6-4-11(20-12)5-7-13(18)19/h1-8H,(H,18,19)
• InChIKey: OKBNJJZCIKXUFE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09998117
• PubChem SID: 162082494
• PubChem CID: 736688

理论计算性质

• Acid pKa: 3.7109911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8532197
• LogD (pH = 7.4): 0.340396
• Log P: 3.641408
• 摩尔折射率: 66.4382 cm^3
• 极化性: 25.089476 Å^3
• 极化表面积: 50.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true