1-(4-bromophenyl)-3-(3,5-difluorophenyl)prop-2-en-1-one

• ChemBase编号: 96502
• 分子式: C15H9BrF2O
• 平均质量: 323.1321664
• 单一同位素质量: 321.98048335
• SMILES: O=C(c1ccc(cc1)Br)/C=C/c1cc(cc(c1)F)F
• Canonical SMILES: Brc1ccc(cc1)C(=O)/C=C/c1cc(F)cc(c1)F
• InChI: InChI=1S/C15H9BrF2O/c16-12-4-2-11(3-5-12)15(19)6-1-10-7-13(17)9-14(18)8-10/h1-9H
• InChIKey: YXLXIDYHXGTBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-bromophenyl)-3-(3,5-difluorophenyl)prop-2-en-1-one
• IUPAC传统名: 1-(4-bromophenyl)-3-(3,5-difluorophenyl)prop-2-en-1-one
• 别名: 1-(4-bromophenyl)-3-(3,5-difluorophenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00275537
• PubChem SID: 162083151
• PubChem CID: 5709491

理论计算性质

• Acid pKa: 16.384056
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.944482
• LogD (pH = 7.4): 4.944482
• Log P: 4.944482
• 摩尔折射率: 74.9326 cm^3
• 极化性: 27.525108 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true