1-(2-hydroxy-3-methoxyphenyl)ethan-1-one

• ChemBase ID: 797794
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(C)c1c(c(ccc1)OC)O
• Canonical SMILES: COc1cccc(c1O)C(=O)C
• InChI: InChI=1S/C9H10O3/c1-6(10)7-4-3-5-8(12-2)9(7)11/h3-5,11H,1-2H3
• InChIKey: VZEOJJIAYZCDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-3-methoxyphenyl)ethanone
• Synonyms: 1-(2-Hydroxy-3-methoxy-phenyl)-ethanone

Database IDs

• CAS Number: 703-98-0

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.681026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7196283
• LogD (pH = 7.4): 1.7174071
• Log P: 1.7196567
• Molar Refractivity: 44.9049 cm^3
• Polarizability: 17.198942 Å^3
• Polar Surface Area: 46.53 Å^2

PROPERTIES

Product Information

• Purity: 97%