1-(4-methylpyridin-3-yl)ethan-1-one

• ChemBase ID: 243312
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1(C(=O)C)c(ccnc1)C
• Canonical SMILES: CC(=O)c1cnccc1C
• InChI: InChI=1S/C8H9NO/c1-6-3-4-9-5-8(6)7(2)10/h3-5H,1-2H3
• InChIKey: LCEINQHGZAFADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methylpyridin-3-yl)ethanone
• Synonyms: 1-(4-methylpyridin-3-yl)ethan-1-one; 3-Acetyl-4-picoline; Methyl 4-picolyl ketone; 3-Acetyl-4-methylpyridine; 1-(4-METHYLPYRIDIN-3-YL)ETHANONE; 3-乙酰基-4-甲基吡啶

Database IDs

• CAS Number: 51227-30-6
• MDL Number: MFCD08447082
• PubChem SID: 164299222
• PubChem CID: 10942481

CALCULATED PROPERTIES

• Acid pKa: 15.663545
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75761074
• LogD (pH = 7.4): 0.8256826
• Log P: 0.8266423
• Molar Refractivity: 39.3451 cm^3
• Polarizability: 14.926929 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57-58°C/1mm
• Refractive Index: 1.5310
• Hydrophobicity(logP): 0.979

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 96%; 98%