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

• ChemBase ID: 26038
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: c1(OCc2cc(Cl)ccc2)c(ccc(c1)C=O)OC
• Canonical SMILES: O=Cc1ccc(c(c1)OCc1cccc(c1)Cl)OC
• InChI: InChI=1S/C15H13ClO3/c1-18-14-6-5-11(9-17)8-15(14)19-10-12-3-2-4-13(16)7-12/h2-9H,10H2,1H3
• InChIKey: PKGAYSJHJKNIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 447428-98-0
• MDL Number: MFCD02815468
• PubChem SID: 160989345
• PubChem CID: 580678

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: 28.71637 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