1-(2-oxopropyl)pyridin-1-ium bromide

• ChemBase ID: 295937
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: CC(=O)C[n+]1ccccc1.[Br-]
• Canonical SMILES: CC(=O)C[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C8H10NO.BrH/c1-8(10)7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H/q+1;/p-1
• InChIKey: RBFIDROZWYVUGX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxopropyl)pyridin-1-ium bromide
• IUPAC Traditional name: 1-(2-oxopropyl)pyridin-1-ium bromide
• Synonyms: N-Acetonylpyridinium bromide; N-乙酰溴化吡啶

Database IDs

• CAS Number: 17282-41-6
• EC Number: 241-316-0
• MDL Number: MFCD00031948
• Beilstein Number: 3574011
• PubChem SID: 180681468
• PubChem CID: 3084277

CALCULATED PROPERTIES

• Acid pKa: 15.633405
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.380186
• LogD (pH = 7.4): -3.380186
• Log P: -3.380186
• Molar Refractivity: 39.6922 cm^3
• Polarizability: 15.257435 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 185°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 90+%

REFERENCES

• 1,3-Dipole (azomethine ylide) precursor: Aust. J. Chem., 20, 2441 (1967) and succeeding papers.