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

• ChemBase ID: 239051
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: n1c(C(=O)C)ccc(c1)F
• Canonical SMILES: Fc1ccc(nc1)C(=O)C
• InChI: InChI=1S/C7H6FNO/c1-5(10)7-3-2-6(8)4-9-7/h2-4H,1H3
• InChIKey: VSPHPRHMHNAYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-fluoropyridin-2-yl)ethanone
• Synonyms: 1-(5-fluoropyridin-2-yl)ethan-1-one; 1-(5-fluoropyridin-2-yl)ethanone

Database IDs

• CAS Number: 915720-54-6
• MDL Number: MFCD10698609
• PubChem SID: 164294961
• PubChem CID: 59868831

CALCULATED PROPERTIES

• Acid pKa: 15.071889
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8417714
• LogD (pH = 7.4): 0.84177315
• Log P: 0.84177315
• Molar Refractivity: 34.1483 cm^3
• Polarizability: 12.88943 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%; 98%