1-[2-(benzyloxy)-6-hydroxyphenyl]ethan-1-one

• ChemBase ID: 79534
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: O(c1cccc(c1C(=O)C)O)Cc1ccccc1
• Canonical SMILES: CC(=O)c1c(cccc1O)OCc1ccccc1
• InChI: InChI=1S/C15H14O3/c1-11(16)15-13(17)8-5-9-14(15)18-10-12-6-3-2-4-7-12/h2-9,17H,10H2,1H3
• InChIKey: JLKWVASSCBEYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)-6-hydroxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)-6-hydroxyphenyl]ethanone
• Synonyms: 1-[2-(Benzyloxy)-6-hydroxyphenyl]ethan-1-one; 6'-(Benzyloxy)-2'-hydroxyacetophenone

Database IDs

• CAS Number: 4047-24-9
• MDL Number: MFCD00100620
• PubChem SID: 162044297
• PubChem CID: 2775187

CALCULATED PROPERTIES

• Acid pKa: 10.202709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4441214
• LogD (pH = 7.4): 3.4434514
• Log P: 3.44413
• Molar Refractivity: 69.5175 cm^3
• Polarizability: 26.776915 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant