4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzaldehyde

• ChemBase ID: 231484
• Molecular Formular: C16H15BrO4
• Molecular Mass: 351.1919
• Monoisotopic Mass: 350.01537096
• SMILES: c1(c(ccc(c1)C=O)OCCOc1cc(Br)ccc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCCOc1cccc(c1)Br
• InChI: InChI=1S/C16H15BrO4/c1-19-16-9-12(11-18)5-6-15(16)21-8-7-20-14-4-2-3-13(17)10-14/h2-6,9-11H,7-8H2,1H3
• InChIKey: PRKNXKFPTXIGPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzaldehyde
• Synonyms: 4-[2-(3-Bromo-phenoxy)-ethoxy]-3-methoxy-benzaldehyde

Database IDs

• MDL Number: MFCD03970824
• PubChem SID: 164287394
• PubChem CID: 2405936

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.783208
• LogD (pH = 7.4): 3.783208
• Log P: 3.783208
• Molar Refractivity: 83.7434 cm^3
• Polarizability: 32.169613 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.22

Product Information

• Purity: 95%