1-(6-chloropyridin-3-yl)propan-1-one

• ChemBase ID: 795934
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: C(=O)(CC)c1cnc(cc1)Cl
• Canonical SMILES: CCC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C8H8ClNO/c1-2-7(11)6-3-4-8(9)10-5-6/h3-5H,2H2,1H3
• InChIKey: UEASVECCOHTXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-(6-chloropyridin-3-yl)propan-1-one
• Synonyms: 1-(6-chloropyridin-3-yl)propan-1-one

Database IDs

• CAS Number: 872088-03-4

CALCULATED PROPERTIES

• Acid pKa: 16.165075
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8379776
• LogD (pH = 7.4): 1.8379786
• Log P: 1.8379786
• Molar Refractivity: 44.7969 cm^3
• Polarizability: 16.95696 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%