2-[(3-methylphenyl)methoxy]benzaldehyde

• ChemBase ID: 25950
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1(c(OCc2cc(ccc2)C)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCc1cccc(c1)C
• InChI: InChI=1S/C15H14O2/c1-12-5-4-6-13(9-12)11-17-15-8-3-2-7-14(15)10-16/h2-10H,11H2,1H3
• InChIKey: QASXPGKWGYAJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351984-86-6
• MDL Number: MFCD00564770
• PubChem SID: 160989257
• PubChem CID: 3534828

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: 26.110004 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