4-(phenoxymethyl)benzaldehyde

• ChemBase ID: 101460
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: O=Cc1ccc(COc2ccccc2)cc1
• Canonical SMILES: O=Cc1ccc(cc1)COc1ccccc1
• InChI: InChI=1S/C14H12O2/c15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14/h1-10H,11H2
• InChIKey: JLGXYDMVIJFOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenoxymethyl)benzaldehyde
• IUPAC Traditional name: 4-(phenoxymethyl)benzaldehyde
• Synonyms: 4-(phenoxymethyl)benzaldehyde

Database IDs

• CAS Number: 2683-70-7
• MDL Number: MFCD09879939
• PubChem SID: 162087564
• PubChem CID: 12106287

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: 24.3415 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%