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

• ChemBase ID: 59311
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1cnc(cc1)CC(=O)C
• Canonical SMILES: CC(=O)Cc1ccccn1
• InChI: InChI=1S/C8H9NO/c1-7(10)6-8-4-2-3-5-9-8/h2-5H,6H2,1H3
• InChIKey: TZTXTIBZSSSFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)propan-2-one
• IUPAC Traditional name: 1-(pyridin-2-yl)propan-2-one
• Synonyms: 1-Pyridin-2-yl-propan-2-one; 1-Pyridin-2-ylacetone

Database IDs

• CAS Number: 6302-02-9; 6302/2/9
• MDL Number: MFCD00092717
• PubChem SID: 162064074
• PubChem CID: 95910

CALCULATED PROPERTIES

• Acid pKa: 13.86755
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0790204
• LogD (pH = 7.4): 1.1084085
• Log P: 1.1087976
• Molar Refractivity: 38.3878 cm^3
• Polarizability: 15.021721 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%