3-[(3-bromophenyl)methoxy]benzaldehyde

• ChemBase ID: 26034
• Molecular Formular: C14H11BrO2
• Molecular Mass: 291.13994
• Monoisotopic Mass: 289.99424159
• SMILES: O=Cc1cc(OCc2cc(Br)ccc2)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCc1cccc(c1)Br
• InChI: InChI=1S/C14H11BrO2/c15-13-5-1-4-12(7-13)10-17-14-6-2-3-11(8-14)9-16/h1-9H,10H2
• InChIKey: VLPAVSIRLRIOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-bromophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-[(3-bromophenyl)methoxy]benzaldehyde
• Synonyms: 3-[(3-Bromobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 137489-76-0
• MDL Number: MFCD03422458
• PubChem SID: 160989341
• PubChem CID: 3596769

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: 27.05688 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