6,7-dihydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 118659
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: c12c(C(=O)CO1)ccc(c2O)O
• Canonical SMILES: O=C1COc2c1ccc(c2O)O
• InChI: InChI=1S/C8H6O4/c9-5-2-1-4-6(10)3-12-8(4)7(5)11/h1-2,9,11H,3H2
• InChIKey: ZDHCVQNIRWDINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dihydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6,7-dihydroxy-2H-1-benzofuran-3-one
• Synonyms: 6,7-Dihydroxy-benzofuran-3-one; 6,7-dihydroxybenzofuran-3(2H)-one

Database IDs

• CAS Number: 6272-27-1
• MDL Number: MFCD01096462
• PubChem SID: 162102542
• PubChem CID: 80458

CALCULATED PROPERTIES

• Acid pKa: 7.7382483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46493077
• LogD (pH = 7.4): 0.29903415
• Log P: 0.46742046
• Molar Refractivity: 40.3267 cm^3
• Polarizability: 15.310052 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.615

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds