4-(chloromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 802129
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: [nH]1c(=O)cc(cc1)CCl
• Canonical SMILES: ClCc1cc[nH]c(=O)c1
• InChI: InChI=1S/C6H6ClNO/c7-4-5-1-2-8-6(9)3-5/h1-3H,4H2,(H,8,9)
• InChIKey: YWRJRFJXQDZWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-(chloromethyl)-1H-pyridin-2-one
• Synonyms: 4-(CHLOROMETHYL)-2(1H)-PYRIDINONE

Database IDs

• CAS Number: 105590-03-2

CALCULATED PROPERTIES

• Acid pKa: 11.186263
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3340431
• LogD (pH = 7.4): 0.33398095
• Log P: 0.33404386
• Molar Refractivity: 37.153 cm^3
• Polarizability: 13.640304 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%