4-[(2-methylphenyl)methoxy]benzaldehyde

• ChemBase ID: 26059
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1(COc2ccc(C=O)cc2)c(C)cccc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccccc1C
• InChI: InChI=1S/C15H14O2/c1-12-4-2-3-5-14(12)11-17-15-8-6-13(10-16)7-9-15/h2-10H,11H2,1H3
• InChIKey: FXAPSNOGITVABN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(2-methylphenyl)methoxy]benzaldehyde
• Synonyms: 4-[(2-Methylbenzyl)oxy]benzenecarbaldehyde

Database IDs

• CAS Number: 400825-69-6
• MDL Number: MFCD02091002
• PubChem SID: 160989366
• PubChem CID: 2763432

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: 26.107712 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%