6-(2-methoxyethoxy)-2H-1,3-benzodioxole-5-carbaldehyde

• ChemBase ID: 264114
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: c1(c(cc2c(c1)OCO2)OCCOC)C=O
• Canonical SMILES: COCCOc1cc2OCOc2cc1C=O
• InChI: InChI=1S/C11H12O5/c1-13-2-3-14-9-5-11-10(15-7-16-11)4-8(9)6-12/h4-6H,2-3,7H2,1H3
• InChIKey: PPTLRUZOTPPBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyethoxy)-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 6-(2-methoxyethoxy)-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 6-(2-methoxyethoxy)-2H-1,3-benzodioxole-5-carbaldehyde

Database IDs

• MDL Number: MFCD13196247
• PubChem SID: 164320024
• PubChem CID: 45792491

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1043348
• LogD (pH = 7.4): 1.1043348
• Log P: 1.1043348
• Molar Refractivity: 55.9156 cm^3
• Polarizability: 21.657852 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%