3-(2-bromo-4-chlorophenoxymethyl)-4-methoxybenzaldehyde

• ChemBase ID: 25863
• Molecular Formular: C15H12BrClO3
• Molecular Mass: 355.61098
• Monoisotopic Mass: 353.96583392
• SMILES: c1(c(ccc(c1)C=O)OC)COc1c(cc(cc1)Cl)Br
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1Br)Cl)C=O
• InChI: InChI=1S/C15H12BrClO3/c1-19-14-4-2-10(8-18)6-11(14)9-20-15-5-3-12(17)7-13(15)16/h2-8H,9H2,1H3
• InChIKey: QKLGHQKRSSQYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-chlorophenoxymethyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(2-bromo-4-chlorophenoxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-[(2-Bromo-4-chlorophenoxy)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD02090895
• PubChem SID: 160989170
• PubChem CID: 996961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.467676
• LogD (pH = 7.4): 4.467676
• Log P: 4.467676
• Molar Refractivity: 82.6086 cm^3
• Polarizability: 31.555143 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