1-(2,4-dihydroxy-6-methoxyphenyl)ethan-1-one

• ChemBase ID: 304118
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1c(cc(c(c1O)C(=O)C)OC)O
• Canonical SMILES: COc1cc(O)cc(c1C(=O)C)O
• InChI: InChI=1S/C9H10O4/c1-5(10)9-7(12)3-6(11)4-8(9)13-2/h3-4,11-12H,1-2H3
• InChIKey: IETZAWFZIAOWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-6-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-6-methoxyphenyl)ethanone
• Synonyms: 2,4-Dihydroxy-6-methoxyacetophenone

Database IDs

• CAS Number: 3602-54-8

CALCULATED PROPERTIES

• Acid pKa: 7.9377813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4145207
• LogD (pH = 7.4): 1.3061458
• Log P: 1.4160914
• Molar Refractivity: 46.8858 cm^3
• Polarizability: 17.8427 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0