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

• ChemBase ID: 295378
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: CC(=O)C[n+]1ccccc1.[Cl-]
• Canonical SMILES: CC(=O)C[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C8H10NO.ClH/c1-8(10)7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H/q+1;/p-1
• InChIKey: JHYYWKUENNZTMD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxopropyl)pyridin-1-ium chloride
• IUPAC Traditional name: 1-(2-oxopropyl)pyridin-1-ium chloride
• Synonyms: N-Acetonylpyridinium chloride; N-丙酮基氯化吡啶

Database IDs

• CAS Number: 42508-60-1
• MDL Number: MFCD00031949
• PubChem SID: 180680909
• PubChem CID: 2734121

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

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: 97%