4-[(2,6-dichlorophenyl)methoxy]-3-ethoxybenzaldehyde

• ChemBase ID: 26084
• Molecular Formular: C16H14Cl2O3
• Molecular Mass: 325.18656
• Monoisotopic Mass: 324.03199967
• SMILES: c1(COc2c(cc(C=O)cc2)OCC)c(Cl)cccc1Cl
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H14Cl2O3/c1-2-20-16-8-11(9-19)6-7-15(16)21-10-12-13(17)4-3-5-14(12)18/h3-9H,2,10H2,1H3
• InChIKey: YYKGJSYGQDBZLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-dichlorophenyl)methoxy]-3-ethoxybenzaldehyde
• IUPAC Traditional name: 4-[(2,6-dichlorophenyl)methoxy]-3-ethoxybenzaldehyde
• Synonyms: 4-[(2,6-Dichlorobenzyl)oxy]-3-ethoxybenzaldehyde; 4-(2,6-Dichloro-benzyloxy)-3-ethoxy-benzaldehyde

Database IDs

• CAS Number: 568556-77-4
• MDL Number: MFCD03422471
• PubChem SID: 160989391
• PubChem CID: 735469

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: 32.464592 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 5.173

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%