6-ethoxy-2H-1,3-benzodioxole-5-carbaldehyde

• ChemBase ID: 16743
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c12c(cc(c(c1)OCC)C=O)OCO2
• Canonical SMILES: CCOc1cc2OCOc2cc1C=O
• InChI: InChI=1S/C10H10O4/c1-2-12-8-4-10-9(13-6-14-10)3-7(8)5-11/h3-5H,2,6H2,1H3
• InChIKey: VQCXREJZJFLYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 6-ethoxy-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 6-Ethoxy-benzo[1,3]dioxole-5-carbaldehyde

Database IDs

• CAS Number: 75889-50-8
• MDL Number: MFCD07186330
• PubChem SID: 160980050
• PubChem CID: 3153313

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5081183
• LogD (pH = 7.4): 1.5081183
• Log P: 1.5081183
• Molar Refractivity: 49.6207 cm^3
• Polarizability: 19.092134 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false