4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzaldehyde

• ChemBase ID: 26154
• Molecular Formular: C16H14Cl2O3
• Molecular Mass: 325.18656
• Monoisotopic Mass: 324.03199967
• SMILES: c1(c(ccc(c1)COc1c(cc(C=O)cc1)OCC)Cl)Cl
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H14Cl2O3/c1-2-20-16-8-11(9-19)4-6-15(16)21-10-12-3-5-13(17)14(18)7-12/h3-9H,2,10H2,1H3
• InChIKey: QZUPJJPYQKOZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzaldehyde
• IUPAC Traditional name: 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzaldehyde
• Synonyms: 4-[(3,4-Dichlorobenzyl)oxy]-3-ethoxybenzaldehyde

Database IDs

• MDL Number: MFCD01590244
• PubChem SID: 160989461
• PubChem CID: 876125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.659776
• LogD (pH = 7.4): 4.659776
• Log P: 4.659776
• Molar Refractivity: 84.5392 cm^3
• Polarizability: 32.481243 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