4-(benzyloxy)-3-bromo-5-ethoxybenzaldehyde

• ChemBase ID: 231512
• Molecular Formular: C16H15BrO3
• Molecular Mass: 335.1925
• Monoisotopic Mass: 334.02045634
• SMILES: c1(c(cc(cc1OCC)C=O)Br)OCc1ccccc1
• Canonical SMILES: CCOc1cc(C=O)cc(c1OCc1ccccc1)Br
• InChI: InChI=1S/C16H15BrO3/c1-2-19-15-9-13(10-18)8-14(17)16(15)20-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
• InChIKey: RWFBRUQCEROCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-bromo-5-ethoxybenzaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-3-bromo-5-ethoxybenzaldehyde
• Synonyms: 4-Benzyloxy-3-bromo-5-ethoxy-benzaldehyde

Database IDs

• MDL Number: MFCD01169255
• PubChem SID: 164287422
• PubChem CID: 674617

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: 31.443235 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 4.396

Product Information

• Purity: 95%