3-(phenoxymethyl)benzaldehyde

• ChemBase ID: 101449
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: O=Cc1cc(COc2ccccc2)ccc1
• Canonical SMILES: O=Cc1cccc(c1)COc1ccccc1
• InChI: InChI=1S/C14H12O2/c15-10-12-5-4-6-13(9-12)11-16-14-7-2-1-3-8-14/h1-10H,11H2
• InChIKey: KZUJGQAFTCDBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenoxymethyl)benzaldehyde
• IUPAC Traditional name: 3-(phenoxymethyl)benzaldehyde
• Synonyms: 3-(phenoxymethyl)benzaldehyde

Database IDs

• CAS Number: 104508-27-2
• MDL Number: MFCD09025913
• PubChem SID: 162086845
• PubChem CID: 21288517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2525501
• LogD (pH = 7.4): 3.2525501
• Log P: 3.2525501
• Molar Refractivity: 63.7178 cm^3
• Polarizability: 24.341564 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%