(fluoromethyl)(2-hydroxyethyl)dimethylazanium chloride

• ChemBase ID: 11932
• Molecular Formular: C5H13ClFNO
• Molecular Mass: 157.6142232
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (fluoromethyl)(2-hydroxyethyl)dimethylazanium chloride
• IUPAC Traditional name: (fluoromethyl)(2-hydroxyethyl)dimethylazanium chloride
• Synonyms: Fluorocholine chloride; Dimethyl(fluoromethyl)(2-hydroxyethyl)ammonium chloride; Fluorocholine

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 13.964622
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.4819393
• LogD (pH = 7.4): -4.481937
• Log P: -4.4819393
• Molar Refractivity: 41.9149 cm^3
• Polarizability: 11.787442 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-185°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic
• TSCA Listed: false