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

• ChemBase ID: 80617
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O1c2cc(ccc2OCCC1)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C10H10O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6-7H,1,4-5H2
• InChIKey: LCSVYSVGXQQHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
• Synonyms: 3,4-Dihydro-2H-1,5-benzodioxepin-7-carboxaldehyde 95%; 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

Database IDs

• CAS Number: 67869-90-3
• MDL Number: MFCD01893356
• PubChem SID: 162067737
• PubChem CID: 2776388

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2588404
• LogD (pH = 7.4): 1.2588404
• Log P: 1.2588404
• Molar Refractivity: 48.4648 cm^3
• Polarizability: 18.382545 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-122°C
• Hydrophobicity(logP): 1.719

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%