4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzaldehyde

• ChemBase ID: 26158
• Molecular Formular: C15H12Cl2O3
• Molecular Mass: 311.15998
• Monoisotopic Mass: 310.0163496
• SMILES: c1(c(COc2c(cc(C=O)cc2)OC)ccc(c1)Cl)Cl
• Canonical SMILES: COc1cc(C=O)ccc1OCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H12Cl2O3/c1-19-15-6-10(8-18)2-5-14(15)20-9-11-3-4-12(16)7-13(11)17/h2-8H,9H2,1H3
• InChIKey: INKHIZKVRPGGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00713662
• PubChem SID: 160989465
• PubChem CID: 735462

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: 30.625776 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 4.644

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%