(fluoromethyl)(2-hydroxyethyl)dimethylazanium chloride

• ChemBase编号: 11932
• 分子式: C5H13ClFNO
• 平均质量: 157.6142232
• 单一同位素质量: 157.06696994
• SMILES: FC[N+](CCO)(C)C.[Cl-]
• Canonical SMILES: OCC[N+](CF)(C)C.[Cl-]
• InChI: InChI=1S/C5H13FNO.ClH/c1-7(2,5-6)3-4-8;/h8H,3-5H2,1-2H3;1H/q+1;/p-1
• InChIKey: QJEHIIJVWXGJAB-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (fluoromethyl)(2-hydroxyethyl)dimethylazanium chloride
• IUPAC传统名: (fluoromethyl)(2-hydroxyethyl)dimethylazanium chloride
• 别名: Fluorocholine chloride; Dimethyl(fluoromethyl)(2-hydroxyethyl)ammonium chloride; Fluorocholine

登记号

• CAS号: 459424-38-5
• MDL号: MFCD07995053
• PubChem SID: 160975239
• PubChem CID: 404591

理论计算性质

• Acid pKa: 13.964622
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -4.4819393
• LogD (pH = 7.4): -4.481937
• Log P: -4.4819393
• 摩尔折射率: 41.9149 cm^3
• 极化性: 11.787442 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

• 熔点: 184-185°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Hygroscopic
• TSCA收录: false