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

• ChemBase编号: 95548
• 分子式: C15H8F6O3
• 平均质量: 350.2126392
• 单一同位素质量: 350.03776344
• SMILES: o1c(ccc1/C=C/C(=O)O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H8F6O3/c16-14(17,18)9-5-8(6-10(7-9)15(19,20)21)12-3-1-11(24-12)2-4-13(22)23/h1-7H,(H,22,23)
• InChIKey: BLPUJDWDLFXOJQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09998097
• PubChem SID: 162082197
• PubChem CID: 5709136

理论计算性质

• Acid pKa: 3.6438231
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6661916
• LogD (pH = 7.4): 1.1920162
• Log P: 4.519256
• 摩尔折射率: 72.4119 cm^3
• 极化性: 26.545454 Å^3
• 极化表面积: 50.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true