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

• ChemBase ID: 236536
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c12c(OCC2=O)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2C(=O)COc2cc1OC
• InChI: InChI=1S/C10H10O4/c1-12-9-3-6-7(11)5-14-8(6)4-10(9)13-2/h3-4H,5H2,1-2H3
• InChIKey: RWRYPHDDPPDFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21360508
• PubChem SID: 164292446
• PubChem CID: 71755732

CALCULATED PROPERTIES

• Acid pKa: 8.202592
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.75834924
• LogD (pH = 7.4): 0.69576365
• Log P: 0.75920856
• Molar Refractivity: 49.2913 cm^3
• Polarizability: 19.092281 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.991

Product Information

• Purity: 95%