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

• ChemBase ID: 231690
• Molecular Formular: C17H17BrO4
• Molecular Mass: 365.21848
• Monoisotopic Mass: 364.03102102
• SMILES: c1(c(ccc(c1)C=O)OCCOc1cc(Br)ccc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCCOc1cccc(c1)Br
• InChI: InChI=1S/C17H17BrO4/c1-2-20-17-10-13(12-19)6-7-16(17)22-9-8-21-15-5-3-4-14(18)11-15/h3-7,10-12H,2,8-9H2,1H3
• InChIKey: XVUNZTJSDOHSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03976234
• PubChem SID: 164287600
• PubChem CID: 2424205

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: 33.993027 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%