2-[(2,6-dichlorophenyl)methoxy]-3-methoxybenzaldehyde

• ChemBase ID: 25962
• Molecular Formular: C15H12Cl2O3
• Molecular Mass: 311.15998
• Monoisotopic Mass: 310.0163496
• SMILES: c1(COc2c(C=O)cccc2OC)c(Cl)cccc1Cl
• Canonical SMILES: COc1cccc(c1OCc1c(Cl)cccc1Cl)C=O
• InChI: InChI=1S/C15H12Cl2O3/c1-19-14-7-2-4-10(8-18)15(14)20-9-11-12(16)5-3-6-13(11)17/h2-8H,9H2,1H3
• InChIKey: WCVTVENSSLJXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methoxy]-3-methoxybenzaldehyde
• Synonyms: 2-[(2,6-Dichlorobenzyl)oxy]-3-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD03422405
• PubChem SID: 160989269
• PubChem CID: 735478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.302968
• LogD (pH = 7.4): 4.302968
• Log P: 4.302968
• Molar Refractivity: 79.7906 cm^3
• Polarizability: 30.634197 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false