5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 287881
• Molecular Formular: C9H6F2O2
• Molecular Mass: 184.1395464
• Monoisotopic Mass: 184.03358587
• SMILES: O=C1CCOc2c1c(F)cc(F)c2
• Canonical SMILES: Fc1cc2OCCC(=O)c2c(c1)F
• InChI: InChI=1S/C9H6F2O2/c10-5-3-6(11)9-7(12)1-2-13-8(9)4-5/h3-4H,1-2H2
• InChIKey: OJVRCPGUGZXUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5,7-difluoro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 5,7-Difluorochroman-4-one

Database IDs

• CAS Number: 844648-22-2
• PubChem SID: 180673412
• PubChem CID: 46835427

CALCULATED PROPERTIES

• Acid pKa: 13.682922
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5969677
• LogD (pH = 7.4): 1.5969675
• Log P: 1.5969677
• Molar Refractivity: 41.4971 cm^3
• Polarizability: 15.385196 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%