4-(hydroxymethyl)-N,N,N-trimethylanilinium bromide

• ChemBase编号: 179195
• 分子式: C10H16BrNO
• 平均质量: 246.14414
• 单一同位素质量: 245.04152614
• SMILES: c1c(ccc(c1)[N+](C)(C)C)CO.[Br-]
• Canonical SMILES: OCc1ccc(cc1)[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C10H16NO.BrH/c1-11(2,3)10-6-4-9(8-12)5-7-10;/h4-7,12H,8H2,1-3H3;1H/q+1;/p-1
• InChIKey: URHHJJKDJHJRAO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N,N,N-trimethylanilinium bromide
• IUPAC传统名: 4-(hydroxymethyl)-N,N,N-trimethylanilinium bromide
• 别名: [4-(Trimethylammonium)benzyl] Alcohol Bromide

登记号

• PubChem SID: 164235105
• PubChem CID: 71752812

理论计算性质

• Acid pKa: 14.877431
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.7343998
• LogD (pH = 7.4): -2.7343996
• Log P: -2.7343998
• 摩尔折射率: 62.4952 cm^3
• 极化性: 19.749819 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethanol; Methanol; Water
• 外观: White Solid
• 熔点: 231-233°C