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

• ChemBase ID: 262837
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c12c(OCCC1=O)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCC2=O
• InChI: InChI=1S/C10H10O3/c1-12-9-4-2-3-7-8(11)5-6-13-10(7)9/h2-4H,5-6H2,1H3
• InChIKey: WZJYZLCMFSEJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 8-methoxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 8-methoxy-3,4-dihydro-2H-1-benzopyran-4-one; 8-Methoxychroman-4-one

Database IDs

• CAS Number: 20351-79-5
• MDL Number: MFCD00094977
• PubChem SID: 164318747
• PubChem CID: 12251865

CALCULATED PROPERTIES

• Acid pKa: 14.282941
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1538925
• LogD (pH = 7.4): 1.1538925
• Log P: 1.1538925
• Molar Refractivity: 47.5275 cm^3
• Polarizability: 18.38404 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%; 95+%