1-(3-fluorophenoxy)propan-2-one

• ChemBase ID: 810708
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: C(C(=O)C)Oc1cc(ccc1)F
• Canonical SMILES: CC(=O)COc1cccc(c1)F
• InChI: InChI=1S/C9H9FO2/c1-7(11)6-12-9-4-2-3-8(10)5-9/h2-5H,6H2,1H3
• InChIKey: DKRYKBLIMCCASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenoxy)propan-2-one
• IUPAC Traditional name: 1-(3-fluorophenoxy)propan-2-one
• Synonyms: 1-(3-FLUOROPHENOXY)-2-PROPANONE

Database IDs

• CAS Number: 1036762-57-8

CALCULATED PROPERTIES

• Acid pKa: 18.275349
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7658854
• LogD (pH = 7.4): 1.7658854
• Log P: 1.7658854
• Molar Refractivity: 42.3733 cm^3
• Polarizability: 16.299772 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%