7-hydroxy-3-methyl-2H-chromen-2-one

• ChemBase ID: 804738
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1c(cc2oc(=O)c(cc2c1)C)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2)C
• InChI: InChI=1S/C10H8O3/c1-6-4-7-2-3-8(11)5-9(7)13-10(6)12/h2-5,11H,1H3
• InChIKey: ZLQJVGSVJRBUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-methylchromen-2-one
• Synonyms: 7-HYDROXY-3-METHYL-2H-CHROMEN-2-ONE

Database IDs

• CAS Number: 4069-67-4

CALCULATED PROPERTIES

• Acid pKa: 7.8156877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8732636
• LogD (pH = 7.4): 1.7352586
• Log P: 1.8753448
• Molar Refractivity: 47.8866 cm^3
• Polarizability: 18.15002 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%