5,6-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 798264
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C1(=O)OCc2cc(c(cc12)OC)OC
• Canonical SMILES: COc1cc2C(=O)OCc2cc1OC
• InChI: InChI=1S/C10H10O4/c1-12-8-3-6-5-14-10(11)7(6)4-9(8)13-2/h3-4H,5H2,1-2H3
• InChIKey: UKFAWRZYFYOXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 5,6-dimethoxy-3H-2-benzofuran-1-one
• Synonyms: 5,6-DIMETHOXY-3 H-ISOBENZOFURAN-1-ONE

Database IDs

• CAS Number: 759409-69-3

CALCULATED PROPERTIES

• Acid pKa: 13.706286
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2126075
• LogD (pH = 7.4): 1.2126074
• Log P: 1.2126075
• Molar Refractivity: 49.5643 cm^3
• Polarizability: 19.094906 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%