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

• ChemBase ID: 98855
• Molecular Formular: C8H5FO2
• Molecular Mass: 152.1225032
• Monoisotopic Mass: 152.02735762
• SMILES: O1c2cc(ccc2C(=O)C1)F
• Canonical SMILES: Fc1ccc2c(c1)OCC2=O
• InChI: InChI=1S/C8H5FO2/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3H,4H2
• InChIKey: HMVCMGNATCYFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6-fluoro-2H-1-benzofuran-3-one
• Synonyms: 6-Fluoro-1-benzofuran-3(2H)-one; 2,3-Dihydro-6-fluoro-3-oxobenzo[b]furan; 6-Fluorobenzo[b]furan-3(2H)-one 98+%; 6-Fluorobenzofuran-3(2H)-one; 6-FLUORO-3(2H)-BENZOFURANONE

Database IDs

• CAS Number: 351528-80-8
• MDL Number: MFCD09743984
• PubChem SID: 162085205
• PubChem CID: 18354312

CALCULATED PROPERTIES

• Acid pKa: 8.203876
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2163962
• LogD (pH = 7.4): 1.1539824
• Log P: 1.217253
• Molar Refractivity: 36.5813 cm^3
• Polarizability: 13.749744 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-85°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 98%