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

• ChemBase ID: 302247
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: CCC(=O)c1ccncc1
• Canonical SMILES: CCC(=O)c1ccncc1
• InChI: InChI=1S/C8H9NO/c1-2-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3
• InChIKey: AFHFHXVRHACYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: ethyl-4-pyridyl ketone
• Synonyms: Ethyl 4-pyridyl ketone; 4-Propionylpyridine; 4-丙酰吡啶

Database IDs

• CAS Number: 1701-69-5
• EC Number: 000-000-0
• MDL Number: MFCD00041229
• Beilstein Number: 111366

CALCULATED PROPERTIES

• Acid pKa: 16.394753
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.012288
• LogD (pH = 7.4): 1.0137383
• Log P: 1.0137568
• Molar Refractivity: 38.9308 cm^3
• Polarizability: 15.0047245 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-90°C/2mm
• Refractive Index: 1.5220

Safety Information

• RTECS: UC3800000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%