1-(4-hydroxyphenyl)-2-methoxyethan-1-one

• ChemBase ID: 172959
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1cc(ccc1C(=O)COC)O
• Canonical SMILES: COCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C9H10O3/c1-12-6-9(11)7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
• InChIKey: HUXGFSJRCMJOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-2-methoxyethan-1-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-2-methoxyethanone
• Synonyms: 1-(4-Hydroxyphenyl)-2-methoxyethanone; 4'-Hydroxy-2-methoxyacetophenone; 2-Methoxy-1-(4-hydroxyphenyl)ethanone; 2-Methoxy-4'-hydroxyacetophenone

Database IDs

• CAS Number: 32136-81-5
• PubChem SID: 164228869
• PubChem CID: 3015614

CALCULATED PROPERTIES

• Acid pKa: 7.6919694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0504428
• LogD (pH = 7.4): 0.8755602
• Log P: 1.0532064
• Molar Refractivity: 44.8951 cm^3
• Polarizability: 17.209066 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Tan Solid
• Melting Point: 128-130°C

Safety Information

• Storage Condition: -20°C Freezer