5-hydroxy-4H-chromen-4-one

• ChemBase ID: 79508
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: o1ccc(=O)c2c(cccc12)O
• Canonical SMILES: Oc1cccc2c1c(=O)cco2
• InChI: InChI=1S/C9H6O3/c10-6-2-1-3-8-9(6)7(11)4-5-12-8/h1-5,10H
• InChIKey: CJMXMDVAKVSKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxychromen-4-one
• Synonyms: 5-hydroxy-4H-chromen-4-one

Database IDs

• CAS Number: 3952-69-0
• MDL Number: MFCD00100605
• PubChem SID: 162044271
• PubChem CID: 5479462

CALCULATED PROPERTIES

• Acid pKa: 8.672201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0156255
• LogD (pH = 7.4): 1.9934838
• Log P: 2.0159152
• Molar Refractivity: 43.269 cm^3
• Polarizability: 16.231321 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%