{[4-(hydroxymethyl)phenyl]methyl}trimethylazanium chloride

• ChemBase编号: 179211
• 分子式: C11H18ClNO
• 平均质量: 215.71972
• 单一同位素质量: 215.10769188
• SMILES: c1c(ccc(c1)C[N+](C)(C)C)CO.[Cl-]
• Canonical SMILES: OCc1ccc(cc1)C[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C11H18NO.ClH/c1-12(2,3)8-10-4-6-11(9-13)7-5-10;/h4-7,13H,8-9H2,1-3H3;1H/q+1;/p-1
• InChIKey: MKGCCMRZARVFFG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: {[4-(hydroxymethyl)phenyl]methyl}trimethylazanium chloride
• IUPAC传统名: {[4-(hydroxymethyl)phenyl]methyl}trimethylazanium chloride
• 别名: 4-(Hydroxymethyl)-N,N,N-trimethyl-benzenemethanaminium Chloride; 4-(Trimethylammonium)methyl]benzyl Alcohol Chloride

登记号

• PubChem SID: 164235121
• PubChem CID: 19377290

理论计算性质

• Acid pKa: 14.986751
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -3.0150437
• LogD (pH = 7.4): -3.0150435
• Log P: -3.0150437
• 摩尔折射率: 67.3302 cm^3
• 极化性: 21.616085 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Methanol; Water
• 外观: White Solid
• 熔点: 201-203°C

安全信息

• 保存注意事项: Moisture Sensitive: Desiccate