3,5-dibromo-4-[(2-chlorophenyl)methoxy]benzaldehyde

• ChemBase ID: 86455
• Molecular Formular: C14H9Br2ClO2
• Molecular Mass: 404.48106
• Monoisotopic Mass: 401.86578121
• SMILES: O(c1c(cc(cc1Br)C=O)Br)Cc1c(cccc1)Cl
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)Br)OCc1ccccc1Cl
• InChI: InChI=1S/C14H9Br2ClO2/c15-11-5-9(7-18)6-12(16)14(11)19-8-10-3-1-2-4-13(10)17/h1-7H,8H2
• InChIKey: OZTZSBCQUZOQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-[(2-chlorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3,5-dibromo-4-[(2-chlorophenyl)methoxy]benzaldehyde
• Synonyms: 4-[(2-Chlorobenzyl)oxy]-3,5-dibromobenzaldehyde

Database IDs

• MDL Number: MFCD00662597
• PubChem SID: 162073571
• PubChem CID: 1494334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3940997
• LogD (pH = 7.4): 5.3940997
• Log P: 5.3940997
• Molar Refractivity: 83.7682 cm^3
• Polarizability: 32.00025 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false