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

• ChemBase ID: 118537
• Molecular Formular: C8H5FO2
• Molecular Mass: 152.1225032
• Monoisotopic Mass: 152.02735762
• SMILES: C1(=O)c2c(CO1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C8H5FO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4H2
• InChIKey: LRPVIFOWOOZXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6-fluoro-3H-2-benzofuran-1-one
• Synonyms: 6-fluoro-2-benzofuran-1(3H)-one

Database IDs

• CAS Number: 23932-84-5
• MDL Number: MFCD11053086
• PubChem SID: 162099091
• PubChem CID: 11171082

CALCULATED PROPERTIES

• Acid pKa: 15.174803
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.670652
• LogD (pH = 7.4): 1.670652
• Log P: 1.670652
• Molar Refractivity: 36.8543 cm^3
• Polarizability: 13.752508 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.855

Product Information

• Purity: 95%