1-(6-chloro-5-iodo-2-methylpyridin-3-yl)ethan-1-one

• ChemBase ID: 113000
• Molecular Formular: C8H7ClINO
• Molecular Mass: 295.50475
• Monoisotopic Mass: 294.92608953
• SMILES: n1c(c(cc(c1C)C(=O)C)I)Cl
• Canonical SMILES: CC(=O)c1cc(I)c(nc1C)Cl
• InChI: InChI=1S/C8H7ClINO/c1-4-6(5(2)12)3-7(10)8(9)11-4/h3H,1-2H3
• InChIKey: ZWYOGEKLSCZWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-5-iodo-2-methylpyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloro-5-iodo-2-methylpyridin-3-yl)ethanone
• Synonyms: 1-(6-chloro-5-iodo-2-methylpyridin-3-yl)ethan-1-one

Database IDs

• PubChem SID: 162106854
• PubChem CID: 71300240

CALCULATED PROPERTIES

• Acid pKa: 15.635646
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.197757
• LogD (pH = 7.4): 2.1977575
• Log P: 2.1977575
• Molar Refractivity: 58.124 cm^3
• Polarizability: 22.21977 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C

Product Information

• Purity: >97%