2,5-bis(benzyloxy)benzaldehyde

• ChemBase ID: 50730
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c1(c(OCc2ccccc2)ccc(c1)OCc1ccccc1)C=O
• Canonical SMILES: O=Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C21H18O3/c22-14-19-13-20(23-15-17-7-3-1-4-8-17)11-12-21(19)24-16-18-9-5-2-6-10-18/h1-14H,15-16H2
• InChIKey: MPNYEOHUDBSABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(benzyloxy)benzaldehyde
• IUPAC Traditional name: 2,5-bis(benzyloxy)benzaldehyde
• Synonyms: 2,5-Bis(benzyloxy)benzenecarbaldehyde

Database IDs

• CAS Number: 6109-54-2
• MDL Number: MFCD02380367
• PubChem SID: 162055493
• PubChem CID: 3530399

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8193517
• LogD (pH = 7.4): 4.8193517
• Log P: 4.8193517
• Molar Refractivity: 94.7936 cm^3
• Polarizability: 36.457474 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%