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

• ChemBase ID: 231554
• Molecular Formular: C17H17BrO4
• Molecular Mass: 365.21848
• Monoisotopic Mass: 364.03102102
• SMILES: c1(c(ccc(c1)C=O)OCCOc1ccc(Br)cc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCCOc1ccc(cc1)Br
• InChI: InChI=1S/C17H17BrO4/c1-2-20-17-11-13(12-19)3-8-16(17)22-10-9-21-15-6-4-14(18)5-7-15/h3-8,11-12H,2,9-10H2,1H3
• InChIKey: XVSSITMVLMCFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03984493
• PubChem SID: 164287464
• PubChem CID: 2219704

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1400156
• LogD (pH = 7.4): 4.1400156
• Log P: 4.1400156
• Molar Refractivity: 88.492 cm^3
• Polarizability: 33.99271 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.749

Product Information

• Purity: 95%