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

• ChemBase ID: 802976
• Molecular Formular: C9H7FO2
• Molecular Mass: 166.1490832
• Monoisotopic Mass: 166.04300768
• SMILES: C1(=O)COc2cc(ccc2C1)F
• Canonical SMILES: O=C1COc2c(C1)ccc(c2)F
• InChI: InChI=1S/C9H7FO2/c10-7-2-1-6-3-8(11)5-12-9(6)4-7/h1-2,4H,3,5H2
• InChIKey: NALCQUKVUTUVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3,4-dihydro-2H-1-benzopyran-3-one
• IUPAC Traditional name: 7-fluoro-2,4-dihydro-1-benzopyran-3-one
• Synonyms: 7-FLUORO-3-CHROMANONE

Database IDs

• CAS Number: 944904-13-6

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.6269794
• LogD (pH = 7.4): 1.6269784
• Log P: 1.6269794
• Molar Refractivity: 41.0372 cm^3
• Polarizability: 15.58751 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.077132
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Purity: 98%