4-(2H-1,3-benzodioxol-5-ylmethoxy)benzaldehyde

• ChemBase ID: 16566
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c12c(ccc(c1)COc1ccc(cc1)C=O)OCO2
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H12O4/c16-8-11-1-4-13(5-2-11)17-9-12-3-6-14-15(7-12)19-10-18-14/h1-8H,9-10H2
• InChIKey: TVUMBXRKAGTQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-ylmethoxy)benzaldehyde
• Synonyms: 4-(Benzo[1,3]dioxol-5-ylmethoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD06253776
• PubChem SID: 160979873
• PubChem CID: 3144073

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8757834
• LogD (pH = 7.4): 2.8757834
• Log P: 2.8757834
• Molar Refractivity: 69.4847 cm^3
• Polarizability: 26.796333 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false