1-(5-chloro-6-fluoropyridin-2-yl)ethan-1-one

• ChemBase ID: 801693
• Molecular Formular: C7H5ClFNO
• Molecular Mass: 173.5721032
• Monoisotopic Mass: 173.00436969
• SMILES: C(=O)(C)c1nc(c(cc1)Cl)F
• Canonical SMILES: CC(=O)c1ccc(c(n1)F)Cl
• InChI: InChI=1S/C7H5ClFNO/c1-4(11)6-3-2-5(8)7(9)10-6/h2-3H,1H3
• InChIKey: RSGDNTDSFCYKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-6-fluoropyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-6-fluoropyridin-2-yl)ethanone
• Synonyms: 1-(5-CHLORO-6-FLUOROPYRIDIN-2-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 14.832184
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8397485
• LogD (pH = 7.4): 1.8397485
• Log P: 1.8397485
• Molar Refractivity: 39.9678 cm^3
• Polarizability: 14.892329 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%