4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzaldehyde

• ChemBase ID: 42779
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c12cc(c3ccc(C=O)cc3)ccc1OCCCO2
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C16H14O3/c17-11-12-2-4-13(5-3-12)14-6-7-15-16(10-14)19-9-1-8-18-15/h2-7,10-11H,1,8-9H2
• InChIKey: CQXJQHDUKKRJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzaldehyde
• IUPAC Traditional name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzaldehyde
• Synonyms: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenecarbaldehyde; 4-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-benzenecarbaldehyde

Database IDs

• MDL Number: MFCD09152704
• PubChem SID: 162047542
• PubChem CID: 24213749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9060657
• LogD (pH = 7.4): 2.9060657
• Log P: 2.9060657
• Molar Refractivity: 73.601 cm^3
• Polarizability: 29.333817 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%