4-fluoro-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 98853
• Molecular Formular: C8H5FO2
• Molecular Mass: 152.1225032
• Monoisotopic Mass: 152.02735762
• SMILES: O1c2cccc(c2C(=O)C1)F
• Canonical SMILES: O=C1COc2c1c(F)ccc2
• InChI: InChI=1S/C8H5FO2/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3H,4H2
• InChIKey: XNMLJZYMKUNKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 4-fluoro-2H-1-benzofuran-3-one
• Synonyms: 2,3-Dihydro-4-fluorobenzo[b]furan-3-one; 4-Fluorobenzo[b]furan-3(2H)-one; 4-Fluorobenzofuran-3(2H)-one

Database IDs

• CAS Number: 911826-36-3
• PubChem SID: 162105286
• PubChem CID: 45122651

CALCULATED PROPERTIES

• Acid pKa: 7.3680563
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2114159
• LogD (pH = 7.4): 0.90059555
• Log P: 1.217253
• Molar Refractivity: 36.5813 cm^3
• Polarizability: 13.751714 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%