2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-2,4-dihydro-1,3-dioxin-4-one

• ChemBase编号: 84947
• 分子式: C18H15BrO3
• 平均质量: 359.2139
• 单一同位素质量: 358.02045634
• SMILES: O1C(=CC(=O)OC1(c1ccccc1)CBr)c1ccc(cc1)C
• Canonical SMILES: BrCC1(OC(=O)C=C(O1)c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C18H15BrO3/c1-13-7-9-14(10-8-13)16-11-17(20)22-18(12-19,21-16)15-5-3-2-4-6-15/h2-11H,12H2,1H3
• InChIKey: RHHCEDPJAOFKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-2,4-dihydro-1,3-dioxin-4-one
• IUPAC传统名: 2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one
• 别名: 2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-4H-1,3-dioxin-4-one

登记号

• MDL号: MFCD00220219
• PubChem SID: 162072063
• PubChem CID: 2795007

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.351134
• LogD (pH = 7.4): 5.351134
• Log P: 5.351134
• 摩尔折射率: 89.3293 cm^3
• 极化性: 34.069054 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false