1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide

• ChemBase ID: 86451
• Molecular Formular: C13H12BrNO
• Molecular Mass: 278.14448
• Monoisotopic Mass: 277.01022601
• SMILES: [n+]1(ccccc1)CC(=O)c1ccccc1.[Br-]
• Canonical SMILES: O=C(c1ccccc1)C[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C13H12NO.BrH/c15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;/h1-10H,11H2;1H/q+1;/p-1
• InChIKey: PXSUMUYPXZEXDT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide
• IUPAC Traditional name: 1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide
• Synonyms: 1-phenyl-2-pyridinium-1-ylethan-1-one bromide; N-Phenacylpyridinium bromide; N-(Benzoylmethyl)pyridinium bromide; N-(苄甲基)溴化吡啶

Database IDs

• CAS Number: 16883-69-5
• EC Number: 240-919-6
• MDL Number: MFCD00031995
• Beilstein Number: 3599124
• PubChem SID: 162073567
• PubChem CID: 2798954

CALCULATED PROPERTIES

• Acid pKa: 15.027924
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.9555726
• LogD (pH = 7.4): -1.9555726
• Log P: -1.9555726
• Molar Refractivity: 59.9582 cm^3
• Polarizability: 23.005621 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195°C

Safety Information

• 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: 98%

REFERENCES

• 1,3-Dipole (azomethine ylide) precursor: J. Am. Chem. Soc., 83, 458 (1961); Austral. J. Chem., 20, 2441 (1967), and succeeding papers.