1-(3-fluoro-2-methoxyphenyl)ethan-1-one

• ChemBase ID: 797815
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: C(=O)(C)c1c(c(ccc1)F)OC
• Canonical SMILES: COc1c(F)cccc1C(=O)C
• InChI: InChI=1S/C9H9FO2/c1-6(11)7-4-3-5-8(10)9(7)12-2/h3-5H,1-2H3
• InChIKey: XWKGHXBPAPLVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-fluoro-2-methoxyphenyl)ethanone
• Synonyms: 1-(3-Fluoro-2-methoxy-phenyl)-ethanone

Database IDs

• CAS Number: 295779-86-1

CALCULATED PROPERTIES

• Acid pKa: 15.410576
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.515924
• LogD (pH = 7.4): 1.515924
• Log P: 1.515924
• Molar Refractivity: 43.1404 cm^3
• Polarizability: 16.281904 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%