4-[(2-chlorophenyl)methoxy]-3-methoxybenzaldehyde

• ChemBase ID: 26078
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: c1(c(OCc2c(Cl)cccc2)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C15H13ClO3/c1-18-15-8-11(9-17)6-7-14(15)19-10-12-4-2-3-5-13(12)16/h2-9H,10H2,1H3
• InChIKey: LFWIJFJRPYJCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[(2-chlorophenyl)methoxy]-3-methoxybenzaldehyde
• Synonyms: 4-((2-chlorobenzyl)oxy)-3-methoxybenzaldehyde; 4-[(2-Chlorobenzyl)oxy]-3-methoxybenzaldehyde

Database IDs

• CAS Number: 306280-02-4
• MDL Number: MFCD00617728
• PubChem SID: 160989385
• PubChem CID: 700711

CALCULATED PROPERTIES

• H Acceptors: 3
• 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: 28.721643 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