5-bromo-2-[(3-methoxyphenyl)methoxy]benzaldehyde

• ChemBase ID: 25986
• Molecular Formular: C15H13BrO3
• Molecular Mass: 321.16592
• Monoisotopic Mass: 320.00480628
• SMILES: c1(c(OCc2cc(OC)ccc2)ccc(c1)Br)C=O
• Canonical SMILES: COc1cccc(c1)COc1ccc(cc1C=O)Br
• InChI: InChI=1S/C15H13BrO3/c1-18-14-4-2-3-11(7-14)10-19-15-6-5-13(16)8-12(15)9-17/h2-9H,10H2,1H3
• InChIKey: XHYZANDEQVEKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(3-methoxyphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 5-bromo-2-[(3-methoxyphenyl)methoxy]benzaldehyde
• Synonyms: 5-Bromo-2-[(3-methoxybenzyl)oxy]benzaldehyde

Database IDs

• MDL Number: MFCD03422421
• PubChem SID: 160989293
• PubChem CID: 17371228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8636315
• LogD (pH = 7.4): 3.8636315
• Log P: 3.8636315
• Molar Refractivity: 77.8038 cm^3
• Polarizability: 29.6101 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