4-ethyl-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 59808
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c12oc(=O)cc(c1ccc(c2)O)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C11H10O3/c1-2-7-5-11(13)14-10-6-8(12)3-4-9(7)10/h3-6,12H,2H2,1H3
• InChIKey: UNRDBISCGQHNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-7-hydroxychromen-2-one
• Synonyms: 4-Ethoxy-7-hydroxy-chromen-2-one; 4-Ethyl-7-hydroxy-2H-chromen-2-one

Database IDs

• CAS Number: 64231-10-3
• MDL Number: MFCD00276926
• PubChem SID: 162064571
• PubChem CID: 5395891

CALCULATED PROPERTIES

• Acid pKa: 7.7908635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2215543
• LogD (pH = 7.4): 2.0767062
• Log P: 2.2237575
• Molar Refractivity: 52.4125 cm^3
• Polarizability: 19.986649 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.651

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%