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

• ChemBase ID: 19311
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)C=O
• Canonical SMILES: O=Cc1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C11H12O4/c1-13-9-6-11-10(5-8(9)7-12)14-3-2-4-15-11/h5-7H,2-4H2,1H3
• InChIKey: PANDLBCGJKSKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
• IUPAC Traditional name: 8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
• Synonyms: 8-Methoxy-3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carbaldehyde; 8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

Database IDs

• CAS Number: 919016-99-2
• MDL Number: MFCD08688024
• PubChem SID: 160982618
• PubChem CID: 16765320

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: 20.924969 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