5,7-difluoro-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 98856
• Molecular Formular: C8H4F2O2
• Molecular Mass: 170.1129664
• Monoisotopic Mass: 170.01793581
• SMILES: O1CC(=O)c2cc(cc(c12)F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)C(=O)CO2
• InChI: InChI=1S/C8H4F2O2/c9-4-1-5-7(11)3-12-8(5)6(10)2-4/h1-2H,3H2
• InChIKey: NDTRFIWOECAMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5,7-difluoro-2H-1-benzofuran-3-one
• Synonyms: 5,7-Difluoro-2,3-dihydrobenzo[b]furan-3-one; 5,7-Difluorobenzo[b]furan-3(2H)-one

Database IDs

• PubChem SID: 162105186
• PubChem CID: 16244500

CALCULATED PROPERTIES

• Acid pKa: 7.60796
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3565856
• LogD (pH = 7.4): 1.150942
• Log P: 1.359955
• Molar Refractivity: 36.7977 cm^3
• Polarizability: 13.5864525 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant