6-fluoro-3,4-dihydro-2H-1-benzopyran-3-one

• ChemBase ID: 802967
• Molecular Formular: C9H7FO2
• Molecular Mass: 166.1490832
• Monoisotopic Mass: 166.04300768
• SMILES: c1(ccc2OCC(=O)Cc2c1)F
• Canonical SMILES: Fc1cc2CC(=O)COc2cc1
• InChI: InChI=1S/C9H7FO2/c10-7-1-2-9-6(3-7)4-8(11)5-12-9/h1-3H,4-5H2
• InChIKey: FNSLAWDLNGCKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-3-one
• IUPAC Traditional name: 6-fluoro-2,4-dihydro-1-benzopyran-3-one
• Synonyms: 6-FLUORO-2H-CHROMEN-3(4H)-ONE

Database IDs

• CAS Number: 944904-05-6

CALCULATED PROPERTIES

• Acid pKa: 12.591635
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6269792
• LogD (pH = 7.4): 1.6269765
• Log P: 1.6269794
• Molar Refractivity: 41.0372 cm^3
• Polarizability: 15.587331 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%