6-ethoxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 260794
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c12C(=O)CCOc1ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)C(=O)CCO2
• InChI: InChI=1S/C11H12O3/c1-2-13-8-3-4-11-9(7-8)10(12)5-6-14-11/h3-4,7H,2,5-6H2,1H3
• InChIKey: YZTKUWPOHQJLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-ethoxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-ethoxy-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD11205096
• PubChem SID: 164316704
• PubChem CID: 23513103

CALCULATED PROPERTIES

• Acid pKa: 14.247803
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5107005
• LogD (pH = 7.4): 1.5107005
• Log P: 1.5107005
• Molar Refractivity: 52.2761 cm^3
• Polarizability: 20.217768 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.139

Product Information

• Purity: 95%