1-[4-(benzyloxy)-2-hydroxy-3-methylphenyl]ethan-1-one

• ChemBase ID: 84567
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: O(c1c(c(c(cc1)C(=O)C)O)C)Cc1ccccc1
• Canonical SMILES: Cc1c(OCc2ccccc2)ccc(c1O)C(=O)C
• InChI: InChI=1S/C16H16O3/c1-11-15(9-8-14(12(2)17)16(11)18)19-10-13-6-4-3-5-7-13/h3-9,18H,10H2,1-2H3
• InChIKey: PWGVUHPMXRYALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-2-hydroxy-3-methylphenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)-2-hydroxy-3-methylphenyl]ethanone
• Synonyms: 1-[4-(Benzyloxy)-2-hydroxy-3-methylphenyl]ethan-1-one; 4'-(Benzyloxy)-2'-hydroxy-3'-methylacetophenone

Database IDs

• CAS Number: 73640-74-1
• MDL Number: MFCD00010752
• PubChem SID: 162071683
• PubChem CID: 736185

CALCULATED PROPERTIES

• Acid pKa: 10.483849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9575467
• LogD (pH = 7.4): 3.957196
• Log P: 3.9575512
• Molar Refractivity: 74.5587 cm^3
• Polarizability: 28.54154 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C

Safety Information

• Storage Warning: Irritant