1-(6-chloro-2-fluoropyridin-3-yl)ethan-1-one

• ChemBase ID: 801594
• Molecular Formular: C7H5ClFNO
• Molecular Mass: 173.5721032
• Monoisotopic Mass: 173.00436969
• SMILES: C(=O)(C)c1c(nc(cc1)Cl)F
• Canonical SMILES: CC(=O)c1ccc(nc1F)Cl
• InChI: InChI=1S/C7H5ClFNO/c1-4(11)5-2-3-6(8)10-7(5)9/h2-3H,1H3
• InChIKey: ZFXZPLZNKXRIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-fluoropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloro-2-fluoropyridin-3-yl)ethanone
• Synonyms: 1-(6-CHLORO-2-FLUOROPYRIDIN-3-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 14.778276
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6740754
• LogD (pH = 7.4): 1.6740754
• Log P: 1.6740754
• Molar Refractivity: 41.4011 cm^3
• Polarizability: 14.911189 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%