[6-(2-methoxyethoxy)-2H-1,3-benzodioxol-5-yl]methanol

• ChemBase ID: 264115
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: c1c2c(cc(c1OCCOC)CO)OCO2
• Canonical SMILES: COCCOc1cc2OCOc2cc1CO
• InChI: InChI=1S/C11H14O5/c1-13-2-3-14-9-5-11-10(15-7-16-11)4-8(9)6-12/h4-5,12H,2-3,6-7H2,1H3
• InChIKey: SWUDPZQHHSNLPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(2-methoxyethoxy)-2H-1,3-benzodioxol-5-yl]methanol
• IUPAC Traditional name: [6-(2-methoxyethoxy)-2H-1,3-benzodioxol-5-yl]methanol
• Synonyms: [6-(2-methoxyethoxy)-2H-1,3-benzodioxol-5-yl]methanol

Database IDs

• MDL Number: MFCD13196248
• PubChem SID: 164320025
• PubChem CID: 45792492

CALCULATED PROPERTIES

• Acid pKa: 14.603299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62448275
• LogD (pH = 7.4): 0.6244827
• Log P: 0.62448275
• Molar Refractivity: 56.1475 cm^3
• Polarizability: 22.207895 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 0.951

Product Information

• Purity: 95%