1H,3H-naphtho[2,3-c]furan-1,3-dione

• ChemBase ID: 287402
• Molecular Formular: C12H6O3
• Molecular Mass: 198.17424
• Monoisotopic Mass: 198.03169405
• SMILES: O=C1OC(=O)c2cc3c(cccc3)cc12
• Canonical SMILES: O=C1OC(=O)c2c1cc1ccccc1c2
• InChI: InChI=1S/C12H6O3/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11/h1-6H
• InChIKey: IZJDCINIYIMFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,3H-naphtho[2,3-c]furan-1,3-dione
• IUPAC Traditional name: naphtho[2,3-c]furan-1,3-dione
• Synonyms: Naphtho[2,3-c]furan-1,3-dione

Database IDs

• CAS Number: 716-39-2
• MDL Number: MFCD00059091
• PubChem SID: 180672933
• PubChem CID: 69743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4120605
• LogD (pH = 7.4): 2.4120605
• Log P: 2.4120605
• Molar Refractivity: 53.8152 cm^3
• Polarizability: 21.57029 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%