4-[(2-bromophenyl)methoxy]benzaldehyde

• ChemBase ID: 28208
• Molecular Formular: C14H11BrO2
• Molecular Mass: 291.13994
• Monoisotopic Mass: 289.99424159
• SMILES: c1(c(Br)cccc1)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccccc1Br
• InChI: InChI=1S/C14H11BrO2/c15-14-4-2-1-3-12(14)10-17-13-7-5-11(9-16)6-8-13/h1-9H,10H2
• InChIKey: LNIYYHBOWYPIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-bromophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(2-bromophenyl)methoxy]benzaldehyde
• Synonyms: 4-[(2-Bromobenzyl)oxy]benzaldehyde

Database IDs

• MDL Number: MFCD03765585
• PubChem SID: 160991515
• PubChem CID: 713434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0213027
• LogD (pH = 7.4): 4.0213027
• Log P: 4.0213027
• Molar Refractivity: 71.3406 cm^3
• Polarizability: 27.057215 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false