4-ethoxy-3-phenylbenzaldehyde

• ChemBase ID: 15436
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1(c(ccc(c1)C=O)OCC)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1c1ccccc1)C=O
• InChI: InChI=1S/C15H14O2/c1-2-17-15-9-8-12(11-16)10-14(15)13-6-4-3-5-7-13/h3-11H,2H2,1H3
• InChIKey: WDSPQXUBFGMEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-phenylbenzaldehyde
• IUPAC Traditional name: 4-ethoxy-3-phenylbenzaldehyde
• Synonyms: 6-Ethoxy[1,1'-biphenyl]-3-carbaldehyde

Database IDs

• MDL Number: MFCD06247319
• PubChem SID: 160978743
• PubChem CID: 23722973

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.5321102
• LogD (pH = 7.4): 3.5321102
• Log P: 3.5321102
• Molar Refractivity: 68.99 cm^3
• Polarizability: 27.598118 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false