2-(3-acetyl-4-hydroxyphenyl)ethyl acetate

• ChemBase ID: 159420
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(ccc(cc1C(=O)C)CCOC(=O)C)O
• Canonical SMILES: CC(=O)OCCc1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C12H14O4/c1-8(13)11-7-10(3-4-12(11)15)5-6-16-9(2)14/h3-4,7,15H,5-6H2,1-2H3
• InChIKey: DCGRLMABSSGAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-4-hydroxyphenyl)ethyl acetate
• IUPAC Traditional name: 2-(3-acetyl-4-hydroxyphenyl)ethyl acetate
• Synonyms: 1-[5-[2-(Acetyloxy)ethyl]-2-hydroxyphenyl]-ethanone; 5-Acetyloxyethyl-2-hydroxypheny Ethanone

Database IDs

• CAS Number: 58282-50-1
• PubChem SID: 162253555
• PubChem CID: 12769806

CALCULATED PROPERTIES

• Acid pKa: 10.115532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8397545
• LogD (pH = 7.4): 1.8389356
• Log P: 1.8397648
• Molar Refractivity: 59.1641 cm^3
• Polarizability: 22.82073 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - A187465

Used in the preparation of benzopyran derivatives for their antiinflammatory properties.