2-[(4-bromophenyl)methoxy]benzaldehyde

• ChemBase ID: 25954
• Molecular Formular: C14H11BrO2
• Molecular Mass: 291.13994
• Monoisotopic Mass: 289.99424159
• SMILES: c1(c(OCc2ccc(Br)cc2)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCc1ccc(cc1)Br
• InChI: InChI=1S/C14H11BrO2/c15-13-7-5-11(6-8-13)10-17-14-4-2-1-3-12(14)9-16/h1-9H,10H2
• InChIKey: JQBAWYNQHBJOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101046-14-4
• MDL Number: MFCD00595786
• PubChem SID: 160989261
• PubChem CID: 735463

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: 27.058681 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