1-[5-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethan-1-one

• ChemBase ID: 801724
• Molecular Formular: C11H11FO3
• Molecular Mass: 210.2016432
• Monoisotopic Mass: 210.06922243
• SMILES: C(=O)(C)c1c(ccc(c1)C1OCCO1)F
• Canonical SMILES: CC(=O)c1cc(ccc1F)C1OCCO1
• InChI: InChI=1S/C11H11FO3/c1-7(13)9-6-8(2-3-10(9)12)11-14-4-5-15-11/h2-3,6,11H,4-5H2,1H3
• InChIKey: WJUCTXAUQDPLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethan-1-one
• IUPAC Traditional name: 1-[5-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethanone
• Synonyms: 1-[5-(1,3-DIOXOLAN-2-YL)-2-FLUOROPHENYL]ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 15.198608
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6567496
• LogD (pH = 7.4): 1.6567496
• Log P: 1.6567496
• Molar Refractivity: 52.0564 cm^3
• Polarizability: 19.970266 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%