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

• ChemBase ID: 262527
• Molecular Formular: C9H7FO2
• Molecular Mass: 166.1490832
• Monoisotopic Mass: 166.04300768
• SMILES: c12c(OCCC1=O)c(F)ccc2
• Canonical SMILES: O=C1CCOc2c1cccc2F
• InChI: InChI=1S/C9H7FO2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3H,4-5H2
• InChIKey: FKDMFDMYQZIZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 8-fluoro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 8-Fluorochroman-4-one; 8-fluoro-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• CAS Number: 111141-00-5
• MDL Number: MFCD09744011
• PubChem SID: 164318437
• PubChem CID: 13953817

CALCULATED PROPERTIES

• Acid pKa: 14.192388
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4542657
• LogD (pH = 7.4): 1.4542657
• Log P: 1.4542657
• Molar Refractivity: 41.2807 cm^3
• Polarizability: 15.572784 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%; 95+%