1-[2-(benzyloxy)phenyl]-2,3-dibromo-3-(4-bromophenyl)propan-1-one

• ChemBase编号: 84943
• 分子式: C22H17Br3O2
• 平均质量: 553.08118
• 单一同位素质量: 549.87786578
• SMILES: O=C(c1ccccc1OCc1ccccc1)C(C(c1ccc(cc1)Br)Br)Br
• Canonical SMILES: Brc1ccc(cc1)C(C(C(=O)c1ccccc1OCc1ccccc1)Br)Br
• InChI: InChI=1S/C22H17Br3O2/c23-17-12-10-16(11-13-17)20(24)21(25)22(26)18-8-4-5-9-19(18)27-14-15-6-2-1-3-7-15/h1-13,20-21H,14H2
• InChIKey: ZGISBVXBMLYJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzyloxy)phenyl]-2,3-dibromo-3-(4-bromophenyl)propan-1-one
• IUPAC传统名: 1-[2-(benzyloxy)phenyl]-2,3-dibromo-3-(4-bromophenyl)propan-1-one
• 别名: 1-[2-(benzyloxy)phenyl]-2,3-dibromo-3-(4-bromophenyl)propan-1-one

登记号

• MDL号: MFCD00219930
• PubChem SID: 162072059
• PubChem CID: 2795005

理论计算性质

• Acid pKa: 14.4704275
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.4354687
• LogD (pH = 7.4): 7.435468
• Log P: 7.4354687
• 摩尔折射率: 119.251 cm^3
• 极化性: 45.840614 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false