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

• ChemBase ID: 15120
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: c12c(cc(c(c1)C=O)OC)OCO2
• Canonical SMILES: COc1cc2OCOc2cc1C=O
• InChI: InChI=1S/C9H8O4/c1-11-7-3-9-8(12-5-13-9)2-6(7)4-10/h2-4H,5H2,1H3
• InChIKey: NCIYDDIPUGCVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 6-methoxy-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 6-Methoxy-benzo[1,3]dioxole-5-carbaldehyde; 5-Formyl-6-methoxy-1,3-benzodioxole; 6-Methoxypiperonal; 6-Methoxy-1,3-benzodioxole-5-carbaldehyde; 6-methoxy-1,3-benzodioxole-5-carbaldehyde

Database IDs

• CAS Number: 5780-00-7
• MDL Number: MFCD00598413
• PubChem SID: 160978427
• PubChem CID: 601861

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1513103
• LogD (pH = 7.4): 1.1513103
• Log P: 1.1513103
• Molar Refractivity: 44.8721 cm^3
• Polarizability: 17.265116 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H8O4

DETAILS

Sigma Aldrich - CBR00424

Other Notes
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Legal Information
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