4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzaldehyde

• ChemBase ID: 43901
• Molecular Formular: C22H20O4
• Molecular Mass: 348.3918
• Monoisotopic Mass: 348.13615912
• SMILES: O=Cc1ccc(cc1)OCCOc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCCOc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C22H20O4/c23-16-18-6-8-20(9-7-18)24-14-15-25-21-10-12-22(13-11-21)26-17-19-4-2-1-3-5-19/h1-13,16H,14-15,17H2
• InChIKey: BOWAXMHWUNJGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzaldehyde
• IUPAC Traditional name: 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzaldehyde
• Synonyms: 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzenecarbaldehyde; 4-{2-[4-(Benzyloxy)phenoxy]ethoxy}benzaldehyde; 4-{2-[4-(Benzyloxy)phenoxy]-ethoxy}benzenecarbaldehyde

Database IDs

• CAS Number: 937601-87-1
• MDL Number: MFCD08689765
• PubChem SID: 162048664
• PubChem CID: 18526178

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7389283
• LogD (pH = 7.4): 4.7389283
• Log P: 4.7389283
• Molar Refractivity: 100.7332 cm^3
• Polarizability: 38.96261 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%