7-fluoro-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 290099
• Molecular Formular: C8H5FO2
• Molecular Mass: 152.1225032
• Monoisotopic Mass: 152.02735762
• SMILES: Fc1c2OCC(=O)c2ccc1
• Canonical SMILES: O=C1COc2c1cccc2F
• InChI: InChI=1S/C8H5FO2/c9-6-3-1-2-5-7(10)4-11-8(5)6/h1-3H,4H2
• InChIKey: QTJZNVDJUDKRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 7-fluoro-2H-1-benzofuran-3-one
• Synonyms: 7-Fluorobenzofuran-3(2H)-one; 7-Fluoro-benzofuran-3-one

Database IDs

• CAS Number: 939759-27-0
• PubChem SID: 180675630
• PubChem CID: 16244499

CALCULATED PROPERTIES

• Acid pKa: 7.8592896
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2153609
• LogD (pH = 7.4): 1.0879933
• Log P: 1.217253
• Molar Refractivity: 36.5813 cm^3
• Polarizability: 13.750694 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%