3-[(2-methylphenyl)methoxy]benzaldehyde

• ChemBase ID: 26032
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1(COc2cc(C=O)ccc2)c(C)cccc1
• Canonical SMILES: O=Cc1cccc(c1)OCc1ccccc1C
• InChI: InChI=1S/C15H14O2/c1-12-5-2-3-7-14(12)11-17-15-8-4-6-13(9-15)10-16/h2-10H,11H2,1H3
• InChIKey: QKKIJGYPNRUDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-[(2-methylphenyl)methoxy]benzaldehyde
• Synonyms: 3-[(2-Methylbenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 590350-87-1
• MDL Number: MFCD03422456
• PubChem SID: 160989339
• PubChem CID: 2971811

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: 26.108335 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