1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]ethan-1-one

• ChemBase ID: 171358
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1c(ccc(c1O)C(=O)C)OC1CCCCO1
• Canonical SMILES: CC(=O)c1ccc(cc1O)OC1CCCCO1
• InChI: InChI=1S/C13H16O4/c1-9(14)11-6-5-10(8-12(11)15)17-13-4-2-3-7-16-13/h5-6,8,13,15H,2-4,7H2,1H3
• InChIKey: IWZBNLQMMUTGFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]ethanone
• Synonyms: 1-[2-Hydroxy-4-[(tetrahydro-2H-pyran-2-yl)oxy]phenyl]ethanone; 2-Hydroxy-4-(tetrahydropyran-2-yloxy)acetophenone

Database IDs

• CAS Number: 111841-07-7
• PubChem SID: 164227268
• PubChem CID: 11601123

CALCULATED PROPERTIES

• Acid pKa: 10.005633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6202104
• LogD (pH = 7.4): 2.6191568
• Log P: 2.620224
• Molar Refractivity: 62.9384 cm^3
• Polarizability: 24.534286 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - H957800

Protected 2',4'-Dihydroxyacetophenone (D450085).