4-[(2-chlorophenyl)methoxy]-3-ethoxybenzaldehyde

• ChemBase ID: 26083
• Molecular Formular: C16H15ClO3
• Molecular Mass: 290.7415
• Monoisotopic Mass: 290.07097202
• SMILES: c1(c(OCc2c(Cl)cccc2)ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C16H15ClO3/c1-2-19-16-9-12(10-18)7-8-15(16)20-11-13-5-3-4-6-14(13)17/h3-10H,2,11H2,1H3
• InChIKey: FZLDPXJDXURLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methoxy]-3-ethoxybenzaldehyde
• IUPAC Traditional name: 4-[(2-chlorophenyl)methoxy]-3-ethoxybenzaldehyde
• Synonyms: 4-((2-chlorobenzyl)oxy)-3-ethoxybenzaldehyde; 4-[(2-Chlorobenzyl)oxy]-3-ethoxybenzaldehyde

Database IDs

• CAS Number: 325856-53-9
• MDL Number: MFCD01004285
• PubChem SID: 160989390
• PubChem CID: 693303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0557313
• LogD (pH = 7.4): 4.0557313
• Log P: 4.0557313
• Molar Refractivity: 79.7344 cm^3
• Polarizability: 30.559826 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false