8-methoxy-3,4-dihydro-2H-1-benzopyran-3-one

• ChemBase ID: 806427
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1cc(c2OCC(=O)Cc2c1)OC
• Canonical SMILES: COc1cccc2c1OCC(=O)C2
• InChI: InChI=1S/C10H10O3/c1-12-9-4-2-3-7-5-8(11)6-13-10(7)9/h2-4H,5-6H2,1H3
• InChIKey: HHEBBHNRCWBWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3,4-dihydro-2H-1-benzopyran-3-one
• IUPAC Traditional name: 8-methoxy-2,4-dihydro-1-benzopyran-3-one
• Synonyms: 8-METHOXY-2H-CHROMEN-3(4H)-ONE

Database IDs

• CAS Number: 91520-00-2

CALCULATED PROPERTIES

• Acid pKa: 13.175227
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3266062
• LogD (pH = 7.4): 1.3266054
• Log P: 1.3266062
• Molar Refractivity: 47.284 cm^3
• Polarizability: 18.399658 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%