9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

• ChemBase ID: 31866
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c12c(cc(cc1OC)C=O)OCCCO2
• Canonical SMILES: O=Cc1cc(OC)c2c(c1)OCCCO2
• InChI: InChI=1S/C11H12O4/c1-13-9-5-8(7-12)6-10-11(9)15-4-2-3-14-10/h5-7H,2-4H2,1H3
• InChIKey: CPVGOFHSNRVEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
• IUPAC Traditional name: 9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
• Synonyms: 9-Methoxy-3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carbaldehyde

Database IDs

• MDL Number: MFCD11052245
• PubChem SID: 160995173
• PubChem CID: 25917177

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1011691
• LogD (pH = 7.4): 1.1011691
• Log P: 1.1011691
• Molar Refractivity: 54.928 cm^3
• Polarizability: 20.925451 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