4-[(3-bromophenyl)methoxy]-3-methoxybenzaldehyde

• ChemBase ID: 26067
• Molecular Formular: C15H13BrO3
• Molecular Mass: 321.16592
• Monoisotopic Mass: 320.00480628
• SMILES: c1(c(OCc2cc(Br)ccc2)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCc1cccc(c1)Br
• InChI: InChI=1S/C15H13BrO3/c1-18-15-8-11(9-17)5-6-14(15)19-10-12-3-2-4-13(16)7-12/h2-9H,10H2,1H3
• InChIKey: YWDKLAJVJRMZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-bromophenyl)methoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[(3-bromophenyl)methoxy]-3-methoxybenzaldehyde
• Synonyms: 4-[(3-Bromobenzyl)oxy]-3-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD00594079
• PubChem SID: 160989374
• PubChem CID: 2063527

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: 29.609661 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