3-{5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid

• ChemBase编号: 95555
• 分子式: C14H8F3NO5
• 平均质量: 327.2122296
• 单一同位素质量: 327.03545702
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)c1ccc(o1)/C=C/C(=O)O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H8F3NO5/c15-14(16,17)8-1-4-10(11(7-8)18(21)22)12-5-2-9(23-12)3-6-13(19)20/h1-7H,(H,19,20)
• InChIKey: ZVGLZKKCCHYWEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid
• IUPAC传统名: 3-{5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid
• 别名: 3-{5-[2-nitro-4-(trifluoromethyl)phenyl]-2-furyl}acrylic acid

登记号

• MDL号: MFCD00208494
• PubChem SID: 162082204
• PubChem CID: 5709138

理论计算性质

• Acid pKa: 3.2784016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3780601
• LogD (pH = 7.4): 0.15080571
• Log P: 3.581392
• 摩尔折射率: 73.7629 cm^3
• 极化性: 27.172289 Å^3
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true