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

• ChemBase ID: 26082
• Molecular Formular: C16H15ClO3
• Molecular Mass: 290.7415
• Monoisotopic Mass: 290.07097202
• SMILES: c1(c(OCc2cc(Cl)ccc2)ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1cccc(c1)Cl
• InChI: InChI=1S/C16H15ClO3/c1-2-19-16-9-12(10-18)6-7-15(16)20-11-13-4-3-5-14(17)8-13/h3-10H,2,11H2,1H3
• InChIKey: JFXPCJXNQRPGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 384857-22-1
• MDL Number: MFCD02815436
• PubChem SID: 160989389
• PubChem CID: 580637

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: 30.55454 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