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

• ChemBase ID: 285533
• Molecular Formular: C17H17ClO4
• Molecular Mass: 320.76748
• Monoisotopic Mass: 320.0815367
• SMILES: c1(c(ccc(c1)C=O)OCCOc1cc(Cl)ccc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCCOc1cccc(c1)Cl
• InChI: InChI=1S/C17H17ClO4/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: POTNIYCYKMVXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-chlorophenoxy)ethoxy]-3-ethoxybenzaldehyde
• IUPAC Traditional name: 4-[2-(3-chlorophenoxy)ethoxy]-3-ethoxybenzaldehyde
• Synonyms: 4-[2-(3-chlorophenoxy)ethoxy]-3-ethoxybenzaldehyde

Database IDs

• MDL Number: MFCD21602541
• PubChem SID: 180671064
• PubChem CID: 52891101

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.975308
• LogD (pH = 7.4): 3.975308
• Log P: 3.975308
• Molar Refractivity: 85.674 cm^3
• Polarizability: 33.09503 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.599

Product Information

• Purity: 95%