1-(6-hydroxy-2H-1,3-benzodioxol-5-yl)ethan-1-one

• ChemBase ID: 268104
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: c1(c(cc2c(c1)OCO2)O)C(=O)C
• Canonical SMILES: CC(=O)c1cc2OCOc2cc1O
• InChI: InChI=1S/C9H8O4/c1-5(10)6-2-8-9(3-7(6)11)13-4-12-8/h2-3,11H,4H2,1H3
• InChIKey: FFTMFTKIHAFVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-2H-1,3-benzodioxol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-hydroxy-2H-1,3-benzodioxol-5-yl)ethanone
• Synonyms: 1-(6-hydroxy-2H-1,3-benzodioxol-5-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09864085
• PubChem SID: 164324014
• PubChem CID: 11745219

CALCULATED PROPERTIES

• Acid pKa: 10.376171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5005558
• LogD (pH = 7.4): 1.5001063
• Log P: 1.5005615
• Molar Refractivity: 44.2086 cm^3
• Polarizability: 17.196596 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.918

Product Information

• Purity: 95%