5,7-dihydroxy-2H-chromen-2-one

• ChemBase ID: 286819
• Molecular Formular: C9H6O4
• Molecular Mass: 178.14154
• Monoisotopic Mass: 178.02660867
• SMILES: O=c1ccc2c(o1)cc(O)cc2O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)cc2
• InChI: InChI=1S/C9H6O4/c10-5-3-7(11)6-1-2-9(12)13-8(6)4-5/h1-4,10-11H
• InChIKey: KIQQFVJHWNCGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 5,7-dihydroxychromen-2-one
• Synonyms: 5,7-Dihydroxy-2H-chromen-2-one

Database IDs

• CAS Number: 2732-18-5
• PubChem SID: 180672350
• PubChem CID: 5324654

CALCULATED PROPERTIES

• Acid pKa: 7.4853053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1717877
• LogD (pH = 7.4): 0.9110393
• Log P: 1.176229
• Molar Refractivity: 45.5104 cm^3
• Polarizability: 16.96315 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%