3-hydroxy-2H,3H,4H-furo[3,2-c]chromen-4-one

• ChemBase ID: 42370
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: c12c(c(=O)oc3c1cccc3)C(CO2)O
• Canonical SMILES: OC1COc2c1c(=O)oc1c2cccc1
• InChI: InChI=1S/C11H8O4/c12-7-5-14-10-6-3-1-2-4-8(6)15-11(13)9(7)10/h1-4,7,12H,5H2
• InChIKey: BGEWTPOASROOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2H,3H,4H-furo[3,2-c]chromen-4-one
• IUPAC Traditional name: 3-hydroxy-2H,3H-furo[3,2-c]chromen-4-one
• Synonyms: 3-Hydroxy-2,3-dihydro-4H-furo[3,2-c]chromen-4-one

Database IDs

• MDL Number: MFCD01443897
• PubChem SID: 162047133
• PubChem CID: 2764385

CALCULATED PROPERTIES

• Acid pKa: 13.412996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14566156
• LogD (pH = 7.4): 0.14566115
• Log P: 0.14566156
• Molar Refractivity: 52.0251 cm^3
• Polarizability: 19.996494 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%