1-(pyridin-4-yl)propan-2-one

• ChemBase ID: 70056
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: CC(=O)Cc1ccncc1
• Canonical SMILES: CC(=O)Cc1ccncc1
• InChI: InChI=1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3
• InChIKey: ILRVKOYYFFNXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)propan-2-one
• IUPAC Traditional name: 1-(pyridin-4-yl)propan-2-one
• Synonyms: 1-(4-Pyridyl)-2-propanone; (4-Pyridyl)acetone; 1-(pyridin-4-yl)propan-2-one; (4-Pyridyl)acetone; (Pyridin-4-yl)acetone 97%; (4-吡啶基)丙酮

Database IDs

• CAS Number: 6304-16-1
• EC Number: 228-605-7
• MDL Number: MFCD00129043
• Beilstein Number: 110960
• PubChem SID: 162035781
• PubChem CID: 80552

CALCULATED PROPERTIES

• Acid pKa: 14.810635
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.60916007
• LogD (pH = 7.4): 0.72125494
• Log P: 0.7229472
• Molar Refractivity: 38.7598 cm^3
• Polarizability: 15.02086 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13°C
• Boiling Point: 143°C/20mm
• Refractive Index: 1.5225
• Hydrophobicity(logP): -0.067

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 95+%; 98%