5-chloro-3-fluoro-1,2-dihydropyridin-2-one

• ChemBase ID: 293365
• Molecular Formular: C5H3ClFNO
• Molecular Mass: 147.5348232
• Monoisotopic Mass: 146.98871962
• SMILES: O=c1c(F)cc(Cl)c[nH]1
• Canonical SMILES: Fc1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C5H3ClFNO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)
• InChIKey: AKLNMOLGRGQMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-fluoro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-fluoro-1H-pyridin-2-one
• Synonyms: 5-Chloro-3-fluoropyridin-2-ol

Database IDs

• CAS Number: 514797-96-7
• MDL Number: MFCD11052335
• PubChem SID: 180678896
• PubChem CID: 12031535

CALCULATED PROPERTIES

• Acid pKa: 8.391533
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7244077
• LogD (pH = 7.4): 0.687753
• Log P: 0.72490126
• Molar Refractivity: 32.9644 cm^3
• Polarizability: 11.693664 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%