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

• ChemBase ID: 26079
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: c1(c(OCc2cc(Cl)ccc2)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCc1cccc(c1)Cl
• InChI: InChI=1S/C15H13ClO3/c1-18-15-8-11(9-17)5-6-14(15)19-10-12-3-2-4-13(16)7-12/h2-9H,10H2,1H3
• InChIKey: ZKWDJZYQDNHQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588678-16-4
• MDL Number: MFCD02255723
• PubChem SID: 160989386
• PubChem CID: 735459

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.6989233
• LogD (pH = 7.4): 3.6989233
• Log P: 3.6989233
• Molar Refractivity: 74.9858 cm^3
• Polarizability: 28.71638 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false