4-[(3-methylphenyl)methoxy]benzaldehyde

• ChemBase ID: 26058
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O=Cc1ccc(OCc2cc(ccc2)C)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1cccc(c1)C
• InChI: InChI=1S/C15H14O2/c1-12-3-2-4-14(9-12)11-17-15-7-5-13(10-16)6-8-15/h2-10H,11H2,1H3
• InChIKey: RWGVWTYFOPRLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(3-methylphenyl)methoxy]benzaldehyde
• Synonyms: 4-[(3-Methylbenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 428470-82-0
• MDL Number: MFCD02629366
• PubChem SID: 160989365
• PubChem CID: 882948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7659714
• LogD (pH = 7.4): 3.7659714
• Log P: 3.7659714
• Molar Refractivity: 68.759 cm^3
• Polarizability: 26.1074 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false