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

• ChemBase ID: 98854
• Molecular Formular: C8H5FO2
• Molecular Mass: 152.1225032
• Monoisotopic Mass: 152.02735762
• SMILES: O1c2ccc(cc2C(=O)C1)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)CO2
• InChI: InChI=1S/C8H5FO2/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2
• InChIKey: AOFLDWWKVCKMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5-fluoro-2H-1-benzofuran-3-one
• Synonyms: 5-fluoro-2,3-dihydro-1-benzofuran-3-one; 5-Fluoro-1-benzofuran-3(2H)-one; 2,3-Dihydro-5-fluoro-3-oxobenzo[b]furan; 5-Fluorobenzo[b]furan-3(2H)-one 95%; 5-Fluoro-benzofuran-3-one; 5-Fluorobenzofuran-3(2H)-one

Database IDs

• CAS Number: 60770-49-2; 15832-09-4
• MDL Number: MFCD08544409
• PubChem SID: 162085204
• PubChem CID: 13013056

CALCULATED PROPERTIES

• Acid pKa: 7.9120255
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2155769
• LogD (pH = 7.4): 1.1009634
• Log P: 1.217253
• Molar Refractivity: 36.5813 cm^3
• Polarizability: 13.750258 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°C; 104 - 106°C
• Hydrophobicity(logP): 1.543

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 95+%; 97%; 98%