[(4-acetylphenyl)methyl]trimethylazanium bromide

• ChemBase编号: 85318
• 分子式: C12H18BrNO
• 平均质量: 272.18142
• 单一同位素质量: 271.0571762
• SMILES: [N+](Cc1ccc(cc1)C(=O)C)(C)(C)C.[Br-]
• Canonical SMILES: CC(=O)c1ccc(cc1)C[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C12H18NO.BrH/c1-10(14)12-7-5-11(6-8-12)9-13(2,3)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
• InChIKey: IHVODKCBPBBZSU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [(4-acetylphenyl)methyl]trimethylazanium bromide
• IUPAC传统名: [(4-acetylphenyl)methyl]trimethylazanium bromide
• 别名: (4-acetylphenyl)-N,N,N-trimethylmethanaminium bromide

登记号

• MDL号: MFCD01571015
• PubChem SID: 162072434
• PubChem CID: 44119058

理论计算性质

• Acid pKa: 16.031462
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.6900465
• LogD (pH = 7.4): -2.6900465
• Log P: -2.6900465
• 摩尔折射率: 70.9171 cm^3
• 极化性: 22.895206 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