5-benzyl-2-methoxybenzaldehyde

• ChemBase ID: 15450
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1(c(ccc(c1)Cc1ccccc1)OC)C=O
• Canonical SMILES: O=Cc1cc(ccc1OC)Cc1ccccc1
• InChI: InChI=1S/C15H14O2/c1-17-15-8-7-13(10-14(15)11-16)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3
• InChIKey: IGTMQLWQYZVDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-methoxybenzaldehyde
• IUPAC Traditional name: 5-benzyl-2-methoxybenzaldehyde
• Synonyms: 5-Benzyl-2-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD06245849
• PubChem SID: 160978757
• PubChem CID: 28305720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.619871
• LogD (pH = 7.4): 3.619871
• Log P: 3.619871
• Molar Refractivity: 68.8424 cm^3
• Polarizability: 26.112707 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