1-[4-(benzyloxy)-2-hydroxyphenyl]ethan-1-one

• ChemBase ID: 170273
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1cccc(c1)COc1ccc(c(c1)O)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1O)OCc1ccccc1
• InChI: InChI=1S/C15H14O3/c1-11(16)14-8-7-13(9-15(14)17)18-10-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3
• InChIKey: AGQNLHOTLJFJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-2-hydroxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)-2-hydroxyphenyl]ethanone
• Synonyms: 1-[2-Hydroxy-4-(phenylmethoxy)phenyl]-ethanone; 1-(4-Benzyloxy-2-hydroxyphenyl)ethanone; 2'-Hydroxy-4'-(benzyloxy)acetophenone; 2-Hydroxy-4-(phenylmethoxy)acetophenone; 4'-(Benzyloxy)-2'-hydroxyacetophenone; 4'-(Benzyloxy)resacetophenone; NSC 211460; 2-Hydroxy-4-benzyloxyacetophenone; 1-(4-(Benzyloxy)-2-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 29682-12-0
• MDL Number: MFCD00054612
• PubChem SID: 164226183
• PubChem CID: 309257

CALCULATED PROPERTIES

• Acid pKa: 10.0427065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4441175
• LogD (pH = 7.4): 3.4431498
• Log P: 3.44413
• Molar Refractivity: 69.5175 cm^3
• Polarizability: 26.77439 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 104-106°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - H829860

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