1-(5-chloro-2-fluoropyridin-3-yl)ethan-1-one

• ChemBase ID: 801292
• Molecular Formular: C7H5ClFNO
• Molecular Mass: 173.5721032
• Monoisotopic Mass: 173.00436969
• SMILES: C(=O)(C)c1c(ncc(c1)Cl)F
• Canonical SMILES: Clc1cnc(c(c1)C(=O)C)F
• InChI: InChI=1S/C7H5ClFNO/c1-4(11)6-2-5(8)3-10-7(6)9/h2-3H,1H3
• InChIKey: NFZFSFZGXKYXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-fluoropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-2-fluoropyridin-3-yl)ethanone
• Synonyms: 1-(5-CHLORO-2-FLUOROPYRIDIN-3-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 14.594893
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4538982
• LogD (pH = 7.4): 1.4538982
• Log P: 1.4538982
• Molar Refractivity: 40.3398 cm^3
• Polarizability: 14.860958 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%