3-(4-chlorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase编号: 96440
• 分子式: C16H9ClF3NO3
• 平均质量: 355.6957696
• 单一同位素质量: 355.02230549
• SMILES: [N+](=O)(c1cc(ccc1C(=O)/C=C/c1ccc(cc1)Cl)C(F)(F)F)[O-]
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C16H9ClF3NO3/c17-12-5-1-10(2-6-12)3-8-15(22)13-7-4-11(16(18,19)20)9-14(13)21(23)24/h1-9H
• InChIKey: UDKYLNSKRYJKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC传统名: 3-(4-chlorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
• 别名: 3-(4-chlorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-en-1-one

登记号

• MDL号: MFCD00112009
• PubChem SID: 162083089
• PubChem CID: 5709471

理论计算性质

• Acid pKa: 15.530262
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3122025
• LogD (pH = 7.4): 5.3122025
• Log P: 5.3122025
• 摩尔折射率: 84.9802 cm^3
• 极化性: 30.283699 Å^3
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false