1-(3,5-dichloropyridin-2-yl)ethan-1-one

• ChemBase ID: 795922
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: C(=O)(C)c1ncc(cc1Cl)Cl
• Canonical SMILES: Clc1cnc(c(c1)Cl)C(=O)C
• InChI: InChI=1S/C7H5Cl2NO/c1-4(11)7-6(9)2-5(8)3-10-7/h2-3H,1H3
• InChIKey: FDBXTZVAEKVARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloropyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dichloropyridin-2-yl)ethanone
• Synonyms: Ethanone, 1-(3,5-dichloro-2-pyridinyl)-

Database IDs

• CAS Number: 141454-65-1

CALCULATED PROPERTIES

• Acid pKa: 14.512738
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9071603
• LogD (pH = 7.4): 1.9071605
• Log P: 1.9071606
• Molar Refractivity: 43.5415 cm^3
• Polarizability: 17.054195 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%