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

• ChemBase ID: 26093
• Molecular Formular: C16H15BrO3
• Molecular Mass: 335.1925
• Monoisotopic Mass: 334.02045634
• SMILES: c1(c(OCc2ccc(Br)cc2)ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1ccc(cc1)Br
• InChI: InChI=1S/C16H15BrO3/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-10H,2,11H2,1H3
• InChIKey: USTZMMKVTMZRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01590341
• PubChem SID: 160989400
• PubChem CID: 735471

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2204394
• LogD (pH = 7.4): 4.2204394
• Log P: 4.2204394
• Molar Refractivity: 82.5524 cm^3
• Polarizability: 31.435133 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false