1-(5-hydroxy-2-methoxyphenyl)ethan-1-one

• ChemBase ID: 248561
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(C(=O)C)c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C)O
• InChI: InChI=1S/C9H10O3/c1-6(10)8-5-7(11)3-4-9(8)12-2/h3-5,11H,1-2H3
• InChIKey: CVJPJXMHVXRICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-hydroxy-2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-hydroxy-2-methoxyphenyl)ethanone
• Synonyms: 1-(5-hydroxy-2-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD04038299
• PubChem SID: 164304471
• PubChem CID: 14146823

CALCULATED PROPERTIES

• Acid pKa: 9.413044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.069604
• LogD (pH = 7.4): 1.0654874
• Log P: 1.0696567
• Molar Refractivity: 44.9049 cm^3
• Polarizability: 17.196667 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%