2-[4-(benzyloxy)phenoxy]benzaldehyde

• ChemBase ID: 40504
• Molecular Formular: C20H16O3
• Molecular Mass: 304.33924
• Monoisotopic Mass: 304.10994437
• SMILES: c1(c(C=O)cccc1)Oc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=Cc1ccccc1Oc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C20H16O3/c21-14-17-8-4-5-9-20(17)23-19-12-10-18(11-13-19)22-15-16-6-2-1-3-7-16/h1-14H,15H2
• InChIKey: XZOLMMBUVFEHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01568899
• PubChem SID: 162045267
• PubChem CID: 2763527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.752837
• LogD (pH = 7.4): 4.752837
• Log P: 4.752837
• Molar Refractivity: 89.9586 cm^3
• Polarizability: 34.674473 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%