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

• ChemBase编号: 80073
• 分子式: C23H20Br2O2
• 平均质量: 488.2117
• 单一同位素质量: 485.98300388
• SMILES: O=C(c1ccccc1OCc1ccccc1)C(C(c1ccc(cc1)C)Br)Br
• Canonical SMILES: Cc1ccc(cc1)C(C(C(=O)c1ccccc1OCc1ccccc1)Br)Br
• InChI: InChI=1S/C23H20Br2O2/c1-16-11-13-18(14-12-16)21(24)22(25)23(26)19-9-5-6-10-20(19)27-15-17-7-3-2-4-8-17/h2-14,21-22H,15H2,1H3
• InChIKey: NQMMFKFBNQKYOM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00276154
• PubChem SID: 162067193
• PubChem CID: 2775773

理论计算性质

• Acid pKa: 14.611196
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.180137
• LogD (pH = 7.4): 7.180137
• Log P: 7.180137
• 摩尔折射率: 116.6694 cm^3
• 极化性: 44.646595 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