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

• ChemBase ID: 88117
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O1CC(=O)c2ccc(c(c12)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1OCC2=O
• InChI: InChI=1S/C10H10O4/c1-12-8-4-3-6-7(11)5-14-9(6)10(8)13-2/h3-4H,5H2,1-2H3
• InChIKey: KZCXMVUPIHBDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6,7-dimethoxy-2H-1-benzofuran-3-one
• Synonyms: 2,3-Dihydro-6,7-dimethoxybenzo[b]furan-3-one; 6,7-Dimethoxybenzo[b]furan-3(2H)-one

Database IDs

• PubChem SID: 162104538
• PubChem CID: 10726459

CALCULATED PROPERTIES

• Acid pKa: 8.15963
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.75825995
• LogD (pH = 7.4): 0.6896702
• Log P: 0.75920856
• Molar Refractivity: 49.2913 cm^3
• Polarizability: 19.094553 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant