2,3-dibromo-1-(pentamethylphenyl)-3-phenylpropan-1-one

• ChemBase编号: 80895
• 分子式: C20H22Br2O
• 平均质量: 438.19608
• 单一同位素质量: 436.00373932
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)C(C(c1ccccc1)Br)Br
• Canonical SMILES: BrC(C(=O)c1c(C)c(C)c(c(c1C)C)C)C(c1ccccc1)Br
• InChI: InChI=1S/C20H22Br2O/c1-11-12(2)14(4)17(15(5)13(11)3)20(23)19(22)18(21)16-9-7-6-8-10-16/h6-10,18-19H,1-5H3
• InChIKey: YORUIFVMXANPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dibromo-1-(pentamethylphenyl)-3-phenylpropan-1-one
• IUPAC传统名: 2,3-dibromo-1-(pentamethylphenyl)-3-phenylpropan-1-one
• 别名: 2,3-dibromo-1-(2,3,4,5,6-pentamethylphenyl)-3-phenylpropan-1-one

登记号

• MDL号: MFCD00052406
• PubChem SID: 162068014
• PubChem CID: 2776717

理论计算性质

• Acid pKa: 15.36564
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.667021
• LogD (pH = 7.4): 7.667021
• Log P: 7.667021
• 摩尔折射率: 105.7584 cm^3
• 极化性: 39.62016 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false