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

• ChemBase ID: 26092
• Molecular Formular: C16H15BrO3
• Molecular Mass: 335.1925
• Monoisotopic Mass: 334.02045634
• SMILES: c1(c(OCc2cc(Br)ccc2)ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1cccc(c1)Br
• InChI: InChI=1S/C16H15BrO3/c1-2-19-16-9-12(10-18)6-7-15(16)20-11-13-4-3-5-14(17)8-13/h3-10H,2,11H2,1H3
• InChIKey: KFFGCOXRVKICFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422475
• PubChem SID: 160989399
• PubChem CID: 4767292

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: 31.43516 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